NP-MRD: Showing NP-Card for cycloartan-23E-ene-1alpha,2alpha,3beta,25-tetrol (NP0033475)

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Record Information

Version

2.0

Created at

2021-06-20 00:00:31 UTC

Updated at

2021-06-30 00:03:16 UTC

NP-MRD ID

NP0033475

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cycloartan-23E-ene-1alpha,2alpha,3beta,25-tetrol

Provided By

JEOL Database JEOL Logo

Description

CHEMBL254751 belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. cycloartan-23E-ene-1alpha,2alpha,3beta,25-tetrol is found in Commiphora opobalsamum. cycloartan-23E-ene-1alpha,2alpha,3beta,25-tetrol was first documented in 2008 (Shen, T., et al.). Based on a literature review very few articles have been published on CHEMBL254751.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202102003D          

 84 88  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -2.2997   -2.5984    5.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452   -6.1025    3.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854   -5.8399    2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -5.8033    3.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6281   -4.1782    2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7986   -3.9601    4.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3443   -1.7833    4.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1169   -2.1804    2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0957   -0.4005    2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597   -1.5217    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7670   -1.1655    3.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790    0.0484    3.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130    1.0740    1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834    0.2222    0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    2.5472    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892    1.9078   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156    1.0314    2.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426    2.5950    2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440    1.2274    2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 32  1  0
 32 31  1  0
 22 19  1  0
 10  2  1  0
 19 18  1  0
  2  3  1  0
 28 26  1  0
  2  1  1  0
 28 18  1  0
  3  4  1  0
 10 33  1  0
  4  5  2  0
 13 12  1  0
  5  6  1  0
 24 22  1  0
  6  7  1  0
 33 13  1  0
  6  8  1  0
 28 30  1  0
 33 34  1  1
 18 17  1  0
 30 29  1  1
 28 29  1  1
 17 16  1  0
 19 20  1  1
 16 15  1  0
 15 58  1  1
 30 15  1  0
 19 21  1  0
 18 63  1  6
 12 11  1  0
 22 23  1  0
 11 10  1  0
 26 27  1  0
 24 26  1  0
 13 14  1  6
 30 31  1  0
 24 25  1  0
 15 13  1  0
  6  9  1  1
 12 53  1  0
 12 54  1  0
 11 51  1  0
 11 52  1  0
 10 50  1  6
 24 72  1  1
 22 70  1  6
 26 74  1  1
 17 61  1  0
 17 62  1  0
 16 59  1  0
 16 60  1  0
 32 80  1  0
 32 81  1  0
 31 78  1  0
 31 79  1  0
  2 38  1  1
  3 39  1  0
  3 40  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 41  1  0
  5 42  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
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 34 82  1  0
 34 83  1  0
 34 84  1  0
 29 76  1  0
 29 77  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 21 69  1  0
 23 71  1  0
 27 75  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
 25 73  1  0
  9 49  1  0
M  END


  Mrv1652306202102003D          

 84 88  0  0  0  0            999 V2000
    0.8454    4.3749   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025    3.3750   -0.2512 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9979    3.8548   -1.3441 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4357    3.8879   -2.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    3.1343   -3.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839    3.1125   -5.1756 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0616    1.6773   -5.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133    3.7312   -6.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858    3.8791   -5.2829 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100    1.9174   -0.4895 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6863    0.9084   -0.6083 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2059   -0.4347   -0.0347 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6831   -0.2799    0.1349 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0443   -0.6191   -1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0720   -1.1698    1.2484 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0641   -2.6675    0.9175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4840   -3.4729    2.0939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9868   -3.2028    2.2607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6832   -3.9995    3.4205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1206   -3.6426    4.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701   -5.5208    3.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2134   -3.7184    3.3517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8994   -4.3457    4.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5644   -2.2205    3.3555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9885   -2.1034    3.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8306   -1.4596    2.2420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3342   -1.9106    0.9777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3288   -1.6994    2.3108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5542   -0.7644    3.2073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3215   -0.6707    1.7089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8921    0.5644    1.0020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9047    1.6358    0.5049 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5721    1.2297    0.5560 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1004    1.5267    1.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049    4.2454    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    5.4058   -0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295    4.2693   -0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5624    3.4074    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3359    4.8696   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019    3.2347   -1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286    4.5953   -2.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358    2.4648   -3.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6392    1.6564   -6.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504    1.0372   -5.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065    1.2321   -4.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    4.7745   -5.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610    3.1820   -6.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366    3.7479   -7.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418    3.4822   -4.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830    1.9321   -1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805    0.7911   -1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709    1.2409   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4853   -1.2671   -0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995   -0.6203    0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468   -0.6177   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505   -1.6166   -1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501    0.0636   -2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388   -1.0787    2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463   -2.8790    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840   -3.0042    0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770   -3.2324    3.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3136   -4.5343    1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396   -3.5726    1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5828   -4.2549    5.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423   -3.8220    4.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997   -2.5984    5.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452   -6.1025    3.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854   -5.8399    2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -5.8033    3.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6281   -4.1782    2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7986   -3.9601    4.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3443   -1.7833    4.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1169   -2.1804    2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0957   -0.4005    2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597   -1.5217    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7670   -1.1655    3.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790    0.0484    3.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130    1.0740    1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834    0.2222    0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    2.5472    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892    1.9078   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156    1.0314    2.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426    2.5950    2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440    1.2274    2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 32  1  0  0  0  0
 32 31  1  0  0  0  0
 22 19  1  0  0  0  0
 10  2  1  0  0  0  0
 19 18  1  0  0  0  0
  2  3  1  0  0  0  0
 28 26  1  0  0  0  0
  2  1  1  0  0  0  0
 28 18  1  0  0  0  0
  3  4  1  0  0  0  0
 10 33  1  0  0  0  0
  4  5  2  0  0  0  0
 13 12  1  0  0  0  0
  5  6  1  0  0  0  0
 24 22  1  0  0  0  0
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 33 13  1  0  0  0  0
  6  8  1  0  0  0  0
 28 30  1  0  0  0  0
 33 34  1  1  0  0  0
 18 17  1  0  0  0  0
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 15 58  1  1  0  0  0
 30 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 63  1  6  0  0  0
 12 11  1  0  0  0  0
 22 23  1  0  0  0  0
 11 10  1  0  0  0  0
 26 27  1  0  0  0  0
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 13 14  1  6  0  0  0
 30 31  1  0  0  0  0
 24 25  1  0  0  0  0
 15 13  1  0  0  0  0
  6  9  1  1  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 10 50  1  6  0  0  0
 24 72  1  1  0  0  0
 22 70  1  6  0  0  0
 26 74  1  1  0  0  0
 17 61  1  0  0  0  0
 17 62  1  0  0  0  0
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 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
  2 38  1  1  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
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  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
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 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
 29 76  1  0  0  0  0
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 20 64  1  0  0  0  0
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 21 67  1  0  0  0  0
 21 68  1  0  0  0  0
 21 69  1  0  0  0  0
 23 71  1  0  0  0  0
 27 75  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 25 73  1  0  0  0  0
  9 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033475

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@]([H])(O[H])[C@]23C([H])([H])[C@]22C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O4/c1-18(9-8-13-25(2,3)34)19-12-14-28(7)21-11-10-20-26(4,5)23(32)22(31)24(33)30(20)17-29(21,30)16-15-27(19,28)6/h8,13,18-24,31-34H,9-12,14-17H2,1-7H3/b13-8+/t18-,19-,20+,21+,22+,23+,24+,27-,28+,29+,30-/m1/s1

> <INCHI_KEY>
AAUDVCPRPMQVGQ-NLTJIPSISA-N

> <FORMULA>
C30H50O4

> <MOLECULAR_WEIGHT>
474.726

> <EXACT_MASS>
474.37091009

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
56.429402120307124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,4R,5S,6R,8S,11S,12S,15R,16R)-15-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-4,5,6-triol

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
4.2822132250000005

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.134449523545115

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.977287422843975

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5822523908600057

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
136.55089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,4R,5S,6R,8S,11S,12S,15R,16R)-15-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-4,5,6-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 88  0  0  0  0  0  0  0  0999 V2000
    0.8454    4.3749   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025    3.3750   -0.2512 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9979    3.8548   -1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357    3.8879   -2.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    3.1343   -3.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839    3.1125   -5.1756 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0616    1.6773   -5.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133    3.7312   -6.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1004    1.5267    1.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049    4.2454    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7358    2.4648   -3.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6392    1.6564   -6.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504    1.0372   -5.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065    1.2321   -4.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    4.7745   -5.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610    3.1820   -6.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366    3.7479   -7.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418    3.4822   -4.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830    1.9321   -1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805    0.7911   -1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709    1.2409   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4853   -1.2671   -0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995   -0.6203    0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468   -0.6177   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505   -1.6166   -1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501    0.0636   -2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388   -1.0787    2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463   -2.8790    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840   -3.0042    0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770   -3.2324    3.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3136   -4.5343    1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396   -3.5726    1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5828   -4.2549    5.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423   -3.8220    4.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997   -2.5984    5.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452   -6.1025    3.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854   -5.8399    2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -5.8033    3.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6281   -4.1782    2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7986   -3.9601    4.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3443   -1.7833    4.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1169   -2.1804    2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0957   -0.4005    2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597   -1.5217    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7670   -1.1655    3.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790    0.0484    3.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130    1.0740    1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834    0.2222    0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    2.5472    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892    1.9078   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156    1.0314    2.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426    2.5950    2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440    1.2274    2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 32  1  0
 32 31  1  0
 22 19  1  0
 10  2  1  0
 19 18  1  0
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 28 26  1  0
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 24 22  1  0
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 24 26  1  0
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  9 49  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.845   4.375  -0.128  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.002   3.375  -0.251  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.998   3.855  -1.344  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.436   3.888  -2.740  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.898   3.134  -3.753  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.384   3.112  -5.176  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.062   1.677  -5.600  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.413   3.731  -6.120  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.186   3.879  -5.283  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.510   1.917  -0.490  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.686   0.908  -0.608  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.206  -0.435  -0.035  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.683  -0.280   0.135  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.044  -0.619  -1.248  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.072  -1.170   1.248  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.064  -2.668   0.918  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.484  -3.473   2.094  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.987  -3.203   2.261  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.683  -3.999   3.421  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.121  -3.643   4.813  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.470  -5.521   3.228  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.213  -3.718   3.352  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.899  -4.346   4.445  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.564  -2.220   3.356  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.989  -2.103   3.165  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.831  -1.460   2.242  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.334  -1.911   0.978  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.329  -1.699   2.311  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.554  -0.764   3.207  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.321  -0.671   1.709  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.892   0.564   1.002  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.905   1.636   0.505  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.572   1.230   0.556  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.100   1.527   1.992  0.00  0.00           C+0
HETATM   35  H   UNK     0       0.305   4.245   0.812  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.216   5.406  -0.132  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.130   4.269  -0.950  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.562   3.407   0.692  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.336   4.870  -1.096  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.902   3.235  -1.313  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.629   4.595  -2.918  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.736   2.465  -3.558  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.639   1.656  -6.611  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.950   1.037  -5.583  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.307   1.232  -4.940  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.617   4.774  -5.850  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.361   3.182  -6.109  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.037   3.748  -7.149  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.542   3.482  -4.673  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.983   1.932  -1.451  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.981   0.791  -1.657  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.571   1.241  -0.054  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.485  -1.267  -0.690  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.700  -0.620   0.927  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.047  -0.618  -1.226  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.351  -1.617  -1.584  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.350   0.064  -2.045  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.739  -1.079   2.118  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.546  -2.879   0.033  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.084  -3.004   0.699  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.077  -3.232   3.003  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.314  -4.534   1.885  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.440  -3.573   1.327  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.583  -4.255   5.596  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.042  -3.822   4.870  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.300  -2.598   5.080  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.045  -6.103   3.957  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.785  -5.840   2.228  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.420  -5.803   3.357  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.628  -4.178   2.445  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.799  -3.960   4.440  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.344  -1.783   4.335  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.117  -2.180   2.196  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.096  -0.401   2.319  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.760  -1.522   0.295  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.767  -1.165   3.838  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.079   0.048   3.702  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.613   1.074   1.653  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.483   0.222   0.145  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.072   2.547   1.091  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.189   1.908  -0.520  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.516   1.031   2.770  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.043   2.595   2.223  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.144   1.227   2.127  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2   10    3    1   38                                             
CONECT    3    2    4   39   40                                             
CONECT    4    3    5   41                                                  
CONECT    5    4    6   42                                                  
CONECT    6    5    7    8    9                                             
CONECT    7    6   43   44   45                                             
CONECT    8    6   46   47   48                                             
CONECT    9    6   49                                                       
CONECT   10    2   33   11   50                                             
CONECT   11   12   10   51   52                                             
CONECT   12   13   11   53   54                                             
CONECT   13   12   33   14   15                                             
CONECT   14   13   55   56   57                                             
CONECT   15   16   58   30   13                                             
CONECT   16   17   15   59   60                                             
CONECT   17   18   16   61   62                                             
CONECT   18   19   28   17   63                                             
CONECT   19   22   18   20   21                                             
CONECT   20   19   64   65   66                                             
CONECT   21   19   67   68   69                                             
CONECT   22   19   24   23   70                                             
CONECT   23   22   71                                                       
CONECT   24   22   26   25   72                                             
CONECT   25   24   73                                                       
CONECT   26   28   27   24   74                                             
CONECT   27   26   75                                                       
CONECT   28   26   18   30   29                                             
CONECT   29   30   28   76   77                                             
CONECT   30   28   29   15   31                                             
CONECT   31   32   30   78   79                                             
CONECT   32   33   31   80   81                                             
CONECT   33   32   10   13   34                                             
CONECT   34   33   82   83   84                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   17                                                            
CONECT   63   18                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   21                                                            
CONECT   69   21                                                            
CONECT   70   22                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   27                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   32                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   34                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  176    0
END

RDKit          3D

84 88  0  0  0  0  0  0  0  0999 V2000
    0.8454    4.3749   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀O₄

Average Mass

474.7260 Da

Monoisotopic Mass

474.37091 Da

IUPAC Name

(1S,3S,4R,5S,6R,8S,11S,12S,15R,16R)-15-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-4,5,6-triol

Traditional Name

(1S,3S,4R,5S,6R,8S,11S,12S,15R,16R)-15-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-4,5,6-triol

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])[C@]([H])(O[H])[C@]23C([H])([H])[C@]22C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H50O4/c1-18(9-8-13-25(2,3)34)19-12-14-28(7)21-11-10-20-26(4,5)23(32)22(31)24(33)30(20)17-29(21,30)16-15-27(19,28)6/h8,13,18-24,31-34H,9-12,14-17H2,1-7H3/b13-8+/t18-,19-,20+,21+,22+,23+,24+,27-,28+,29+,30-/m1/s1

InChI Key

AAUDVCPRPMQVGQ-NLTJIPSISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Commiphora opobalsamum	JEOL database	Shen, T., et al, J. Nat. Prod. 71, 81 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
25-hydroxysteroid
Hydroxysteroid
2-hydroxysteroid
3-hydroxysteroid
3-beta-hydroxysteroid
1-hydroxysteroid
Cyclitol or derivatives
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Polyol
Organooxygen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
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	4.78	ALOGPS
logP	4.28	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	12.98	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	136.55 m³·mol⁻¹	ChemAxon
Polarizability	56.43 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23314547

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24770735

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shen, T., et al. (2008). Shen, T., et al, J. Nat. Prod. 71, 81 (2008). J. Nat. Prod..

Showing NP-Card for cycloartan-23E-ene-1alpha,2alpha,3beta,25-tetrol (NP0033475)

MOL for NP0033475 (cycloartan-23E-ene-1alpha,2alpha,3beta,25-tetrol)

3D MOL for NP0033475 (cycloartan-23E-ene-1alpha,2alpha,3beta,25-tetrol)

3D SDF for NP0033475 (cycloartan-23E-ene-1alpha,2alpha,3beta,25-tetrol)

3D-SDF for NP0033475 (cycloartan-23E-ene-1alpha,2alpha,3beta,25-tetrol)

PDB for NP0033475 (cycloartan-23E-ene-1alpha,2alpha,3beta,25-tetrol)

3D PDB for NP0033475 (cycloartan-23E-ene-1alpha,2alpha,3beta,25-tetrol)

SMILES for NP0033475 (cycloartan-23E-ene-1alpha,2alpha,3beta,25-tetrol)

INCHI for NP0033475 (cycloartan-23E-ene-1alpha,2alpha,3beta,25-tetrol)

Structure for NP0033475 (cycloartan-23E-ene-1alpha,2alpha,3beta,25-tetrol)

3D Structure for NP0033475 (cycloartan-23E-ene-1alpha,2alpha,3beta,25-tetrol)