NP-MRD: Showing NP-Card for 5α-lanosta-7,9(11),24-triene-15α,26-dihydroxy-3-one (NP0004096)

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Record Information

Version

2.0

Created at

2020-12-09 01:35:26 UTC

Updated at

2021-07-15 16:48:13 UTC

NP-MRD ID

NP0004096

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5α-lanosta-7,9(11),24-triene-15α,26-dihydroxy-3-one

Provided By

NPAtlas

Description

(2S,7R,11R,12S,14R,15R)-12-hydroxy-14-[(2R,5E)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(17),9-dien-5-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 5α-lanosta-7,9(11),24-triene-15α,26-dihydroxy-3-one is found in Ganoderma. Based on a literature review very few articles have been published on (2S,7R,11R,12S,14R,15R)-12-hydroxy-14-[(2R,5E)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(17),9-dien-5-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117503D          

 79 82  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    3.5172   -2.9074    0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1535   -2.3421    0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6845   -1.7734    1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609   -2.6351   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145   -1.5007   -1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437   -2.5065   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478   -1.6083    1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395    0.1473    2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767   -0.4350    1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8763    1.8127   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7732    0.6145    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5960   -0.5117   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
  2 32  1  0
 32 33  1  0
 30  8  1  0
 30 12  1  0
 27 14  1  0
 25 17  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  1
  7 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  6
  9 47  1  0
  9 48  1  0
 10 49  1  1
 11 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  6
 19 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 31 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  0
M  END


  Mrv1652307012117503D          

 79 82  0  0  0  0            999 V2000
   -7.6409   -1.2474    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6856    0.1942    0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5782    0.9092    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3048    0.3149    1.1488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2055    0.4391    0.1155 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9049   -0.1800    0.6433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1829   -1.6084    0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    0.1200   -0.3425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7313    1.6562   -0.4026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2837    1.9950   -0.0143 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1471    3.1013   -0.7790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204    0.8009   -0.5204 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4214    0.7911   -2.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603    0.5676    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361    1.4088    0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038    1.0162    1.2390 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4574    0.3814    0.0119 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9541    0.3382    0.1456 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4352   -0.2229    1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4379    1.7910    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4859   -0.3692   -1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6470   -0.7085   -1.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5629   -0.6807   -2.1580 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3593   -1.4260   -1.6468 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8388   -0.9278   -0.3322 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0980   -2.0059    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3559   -0.7298   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240   -1.6886   -0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421   -1.5574   -0.7598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4571   -0.3550    0.0041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2105   -0.5436    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9783    0.7616    0.0529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3424    0.0545   -1.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3695   -1.3823    1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6335   -1.7283    0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9020   -1.8006    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6169    1.9771    0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9892    0.7799    2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5031   -0.7493    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690   -0.1666   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0801    1.4548   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6761    0.4065    1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289   -1.6770    2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450   -2.3425    0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1546   -1.9448    0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1316   -0.1878   -1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151    2.0514   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382    2.1393    0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788    2.1815    1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.6847   -1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    0.0953   -2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515    1.7943   -2.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180    0.4306   -2.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686    2.3466    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7771    0.3232    2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768    1.9490    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2352    1.0835   -0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6585   -0.4921    2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1336   -1.0780    1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1040    0.5154    1.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4830    2.2232    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    2.4004   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3846    1.8566   -0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0423   -1.3215   -2.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2563    0.2522   -2.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5312   -1.3075   -2.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6616   -2.5117   -1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172   -2.9074    0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1535   -2.3421    0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6845   -1.7734    1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609   -2.6351   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145   -1.5007   -1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437   -2.5065   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478   -1.6083    1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395    0.1473    2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767   -0.4350    1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8763    1.8127   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7732    0.6145    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5960   -0.5117   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
 30  8  1  0  0  0  0
 30 12  1  0  0  0  0
 27 14  1  0  0  0  0
 25 17  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6 42  1  1  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8 46  1  6  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 49  1  1  0  0  0
 11 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 57  1  6  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004096

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C(=C(/[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]([H])(O[H])[C@]2(C3=C([H])C([H])([H])[C@@]4([H])C(C(=O)C([H])([H])C([H])([H])[C@@]4(C3=C([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)23-17-26(33)30(7)22-11-12-24-27(3,4)25(32)14-15-28(24,5)21(22)13-16-29(23,30)6/h9,11,13,20,23-24,26,31,33H,8,10,12,14-18H2,1-7H3/b19-9+/t20-,23-,24+,26+,28-,29-,30-/m1/s1

> <INCHI_KEY>
PBRWVXAYDRQRGX-HPCMVBPFSA-N

> <FORMULA>
C30H46O3

> <MOLECULAR_WEIGHT>
454.695

> <EXACT_MASS>
454.344695341

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
55.10052001652034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,7R,11R,12S,14R,15R)-12-hydroxy-14-[(2R,5E)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-5-one

> <ALOGPS_LOGP>
6.37

> <JCHEM_LOGP>
5.396696346333333

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.635621579520294

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.643580557287482

> <JCHEM_PKA_STRONGEST_BASIC>
-0.43533454451442866

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
138.1292

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,7R,11R,12S,14R,15R)-12-hydroxy-14-[(2R,5E)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 82  0  0  0  0  0  0  0  0999 V2000
   -7.6409   -1.2474    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6856    0.1942    0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5782    0.9092    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3048    0.3149    1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2055    0.4391    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9049   -0.1800    0.6433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1829   -1.6084    0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    0.1200   -0.3425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7313    1.6562   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837    1.9950   -0.0143 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1471    3.1013   -0.7790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204    0.8009   -0.5204 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4214    0.7911   -2.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603    0.5676    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361    1.4088    0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038    1.0162    1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4574    0.3814    0.0119 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9541    0.3382    0.1456 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4352   -0.2229    1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4379    1.7910    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4859   -0.3692   -1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6470   -0.7085   -1.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5629   -0.6807   -2.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3593   -1.4260   -1.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8388   -0.9278   -0.3322 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0980   -2.0059    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3559   -0.7298   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240   -1.6886   -0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421   -1.5574   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -0.3550    0.0041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2105   -0.5436    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9783    0.7616    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3424    0.0545   -1.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3695   -1.3823    1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6335   -1.7283    0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9020   -1.8006    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6169    1.9771    0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9892    0.7799    2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5031   -0.7493    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690   -0.1666   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0801    1.4548   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6761    0.4065    1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289   -1.6770    2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450   -2.3425    0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1546   -1.9448    0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1316   -0.1878   -1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151    2.0514   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382    2.1393    0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788    2.1815    1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.6847   -1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    0.0953   -2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515    1.7943   -2.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180    0.4306   -2.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686    2.3466    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7771    0.3232    2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768    1.9490    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2352    1.0835   -0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6585   -0.4921    2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1336   -1.0780    1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1040    0.5154    1.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4830    2.2232    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    2.4004   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3846    1.8566   -0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0423   -1.3215   -2.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2563    0.2522   -2.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5312   -1.3075   -2.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6616   -2.5117   -1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172   -2.9074    0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1535   -2.3421    0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6845   -1.7734    1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609   -2.6351   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145   -1.5007   -1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437   -2.5065   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478   -1.6083    1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395    0.1473    2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767   -0.4350    1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8763    1.8127   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7732    0.6145    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5960   -0.5117   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
  2 32  1  0
 32 33  1  0
 30  8  1  0
 30 12  1  0
 27 14  1  0
 25 17  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  1
  7 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  6
  9 47  1  0
  9 48  1  0
 10 49  1  1
 11 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  6
 19 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 31 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -7.641  -1.247   0.902  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.686   0.194   0.539  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.578   0.909   0.662  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.305   0.315   1.149  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.205   0.439   0.116  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.905  -0.180   0.643  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.183  -1.608   0.920  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.812   0.120  -0.343  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.731   1.656  -0.403  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.284   1.995  -0.014  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.147   3.101  -0.779  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.420   0.801  -0.520  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.421   0.791  -2.030  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.760   0.568   0.013  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.436   1.409   0.774  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.804   1.016   1.239  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.457   0.381   0.012  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.954   0.338   0.146  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.435  -0.223   1.441  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.438   1.791   0.030  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.486  -0.369  -1.038  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.647  -0.709  -1.138  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.563  -0.681  -2.158  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.359  -1.426  -1.647  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.839  -0.928  -0.332  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.098  -2.006   0.695  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.356  -0.730  -0.361  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.524  -1.689  -0.713  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.042  -1.557  -0.760  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.457  -0.355   0.004  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.211  -0.544   1.461  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.978   0.762   0.053  0.00  0.00           C+0
HETATM   33  O   UNK     0      -9.342   0.055  -1.110  0.00  0.00           O+0
HETATM   34  H   UNK     0      -7.370  -1.382   1.988  0.00  0.00           H+0
HETATM   35  H   UNK     0      -8.633  -1.728   0.775  0.00  0.00           H+0
HETATM   36  H   UNK     0      -6.902  -1.801   0.283  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.617   1.977   0.391  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.989   0.780   2.124  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.503  -0.749   1.384  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.569  -0.167  -0.768  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.080   1.455  -0.272  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.676   0.407   1.575  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.429  -1.677   2.024  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.445  -2.342   0.629  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.155  -1.945   0.443  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.132  -0.188  -1.365  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.015   2.051  -1.375  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.338   2.139   0.387  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.179   2.182   1.056  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.608   3.685  -1.022  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.228   0.095  -2.401  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.652   1.794  -2.442  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.518   0.431  -2.449  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.969   2.347   1.027  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.777   0.323   2.091  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.377   1.949   1.450  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.235   1.083  -0.826  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.659  -0.492   2.156  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.134  -1.078   1.201  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.104   0.515   1.974  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.483   2.223   1.048  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.694   2.400  -0.531  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.385   1.857  -0.525  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.042  -1.321  -2.930  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.256   0.252  -2.713  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.531  -1.308  -2.393  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.662  -2.512  -1.603  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.517  -2.907   0.337  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.154  -2.342   0.713  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.684  -1.773   1.688  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.961  -2.635  -0.986  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.315  -1.501  -1.825  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.344  -2.506  -0.344  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.448  -1.608   1.718  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.740   0.147   2.126  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.877  -0.435   1.667  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.876   1.813  -0.246  0.00  0.00           H+0
HETATM   78  H   UNK     0      -9.773   0.615   0.837  0.00  0.00           H+0
HETATM   79  H   UNK     0      -8.596  -0.512  -1.426  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3   32                                                  
CONECT    3    2    4   37                                                  
CONECT    4    3    5   38   39                                             
CONECT    5    4    6   40   41                                             
CONECT    6    5    7    8   42                                             
CONECT    7    6   43   44   45                                             
CONECT    8    6    9   30   46                                             
CONECT    9    8   10   47   48                                             
CONECT   10    9   11   12   49                                             
CONECT   11   10   50                                                       
CONECT   12   10   13   14   30                                             
CONECT   13   12   51   52   53                                             
CONECT   14   12   15   27                                                  
CONECT   15   14   16   54                                                  
CONECT   16   15   17   55   56                                             
CONECT   17   16   18   25   57                                             
CONECT   18   17   19   20   21                                             
CONECT   19   18   58   59   60                                             
CONECT   20   18   61   62   63                                             
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   64   65                                             
CONECT   24   23   25   66   67                                             
CONECT   25   24   26   27   17                                             
CONECT   26   25   68   69   70                                             
CONECT   27   25   28   14                                                  
CONECT   28   27   29   71                                                  
CONECT   29   28   30   72   73                                             
CONECT   30   29   31    8   12                                             
CONECT   31   30   74   75   76                                             
CONECT   32    2   33   77   78                                             
CONECT   33   32   79                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   24                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  164    0
END

RDKit          3D

79 82  0  0  0  0  0  0  0  0999 V2000
   -7.6409   -1.2474    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6856    0.1942    0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5782    0.9092    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3048    0.3149    1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2055    0.4391    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9049   -0.1800    0.6433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1829   -1.6084    0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    0.1200   -0.3425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7313    1.6562   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837    1.9950   -0.0143 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1471    3.1013   -0.7790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204    0.8009   -0.5204 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4214    0.7911   -2.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603    0.5676    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361    1.4088    0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₄₆O₃

Average Mass

454.6950 Da

Monoisotopic Mass

454.34470 Da

IUPAC Name

(2S,7R,11R,12S,14R,15R)-12-hydroxy-14-[(2R,5E)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-5-one

Traditional Name

(2S,7R,11R,12S,14R,15R)-12-hydroxy-14-[(2R,5E)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-5-one

CAS Registry Number

Not Available

SMILES

C[C@H](CC\C=C(/C)CO)[C@H]1C[C@H](O)[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C

InChI Identifier

InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)23-17-26(33)30(7)22-11-12-24-27(3,4)25(32)14-15-28(24,5)21(22)13-16-29(23,30)6/h9,11,13,20,23-24,26,31,33H,8,10,12,14-18H2,1-7H3/b19-9+/t20-,23-,24+,26+,28-,29-,30-/m1/s1

InChI Key

PBRWVXAYDRQRGX-HPCMVBPFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ganoderma	NPAtlas	11908995

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
26-hydroxysteroid
Dihydroxy bile acid, alcohol, or derivatives
Cholane-skeleton
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
3-oxo-delta-7-steroid
3-oxosteroid
14-alpha-methylsteroid
3-oxo-5-alpha-steroid
15-hydroxysteroid
Hydroxysteroid
Oxosteroid
Delta-7-steroid
Steroid
Fatty alcohol
Fatty acyl
Cyclic alcohol
Secondary alcohol
Cyclic ketone
Ketone
Primary alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.37	ALOGPS
logP	5.4	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	16.64	ChemAxon
pKa (Strongest Basic)	-0.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	138.13 m³·mol⁻¹	ChemAxon
Polarizability	55.1 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA019202

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10269414

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21635716

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 5α-lanosta-7,9(11),24-triene-15α,26-dihydroxy-3-one (NP0004096)

MOL for NP0004096 (5α-lanosta-7,9(11),24-triene-15α,26-dihydroxy-3-one)

3D MOL for NP0004096 (5α-lanosta-7,9(11),24-triene-15α,26-dihydroxy-3-one)

3D SDF for NP0004096 (5α-lanosta-7,9(11),24-triene-15α,26-dihydroxy-3-one)

3D-SDF for NP0004096 (5α-lanosta-7,9(11),24-triene-15α,26-dihydroxy-3-one)

PDB for NP0004096 (5α-lanosta-7,9(11),24-triene-15α,26-dihydroxy-3-one)

3D PDB for NP0004096 (5α-lanosta-7,9(11),24-triene-15α,26-dihydroxy-3-one)

SMILES for NP0004096 (5α-lanosta-7,9(11),24-triene-15α,26-dihydroxy-3-one)

INCHI for NP0004096 (5α-lanosta-7,9(11),24-triene-15α,26-dihydroxy-3-one)

Structure for NP0004096 (5α-lanosta-7,9(11),24-triene-15α,26-dihydroxy-3-one)

3D Structure for NP0004096 (5α-lanosta-7,9(11),24-triene-15α,26-dihydroxy-3-one)