NP-MRD: Showing NP-Card for (+)-Strongylophorin 24 (NP0080095)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-29 01:09:32 UTC

Updated at

2022-04-29 01:09:32 UTC

NP-MRD ID

NP0080095

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Strongylophorin 24

Description

Strongylophorine-24 belongs to the class of organic compounds known as 19-oxosteroids. These are steroid derivatives carrying a C=O group at the 19-position of the steroid skeleton. (+)-Strongylophorin 24 is found in Petrosia corticata. Based on a literature review very few articles have been published on Strongylophorine-24.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203092D          

 29 33  0  0  1  0            999 V2000
    6.4611    0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648   -0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2721   -0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740    0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6684    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    0.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    0.2981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8850   -0.5028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6776   -0.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905   -1.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979   -0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997   -0.0451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8942    0.5269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6961    1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034    1.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    0.9845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5071    0.1837    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9126   -0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200   -0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782    0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5163    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346    1.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173    2.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7053   -0.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108   -1.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4887    1.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832   -1.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0555    1.5566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 18 25  1  6  0  0  0
 25 26  2  0  0  0  0
 14 27  1  6  0  0  0
  9 28  1  6  0  0  0
  1 29  1  0  0  0  0
M  END

     RDKit          3D

 65 69  0  0  0  0  0  0  0  0999 V2000
   -4.4249   -0.7135   -2.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9581   -0.6110   -0.6480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3812   -1.8593    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7307    0.5461   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0415    1.8109   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018    1.9456    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498    0.5825    0.4714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5571    0.1663    1.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4935    0.9832    2.7063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -0.3337   -0.6399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6519   -1.5931   -0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2392   -1.1111   -1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646   -0.3960    0.2206 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2338   -1.3927    1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685    0.0656   -0.0950 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6507   -1.0674   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800   -0.4696   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496   -1.3448   -0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2253   -0.9159   -1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1625   -1.8417   -1.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4939    0.4250   -1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5317    1.3017   -0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2519    0.8756   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750    1.7540    0.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007    1.1180    0.7977 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8179    0.6164    2.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354    2.2040    1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888    1.5750    1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5876    0.8038    0.4096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8810   -0.0301   -2.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572   -1.7827   -2.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5202   -0.4598   -2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5641   -2.5655    0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1149   -2.4567   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9580   -1.6438    0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7506    0.5655   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8830    0.4587    1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9581    1.8102   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6704    2.6792   -0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270    2.5521    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486    2.5159   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9746   -0.7907    2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2513    0.2172   -1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817   -2.0885    0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069   -2.2096   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855   -0.3879   -1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3970   -1.9455   -1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259   -2.4415    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168   -1.3183    2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507   -1.3843    1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058    0.5101   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -1.7138   -1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683   -1.7396    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7319   -2.4022   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456   -2.2916   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4746    0.7780   -1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7826    2.3367   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800    0.6783    2.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235    1.3484    2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108   -0.3495    2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070    2.8994    0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174    2.7645    2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8153    2.3748    1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634    0.9097    2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923    1.4795   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 29  1  0
 29 28  1  0
 28 27  1  0
 27 25  1  0
 25 26  1  1
 25 24  1  0
 24 23  1  0
 23 22  2  0
 22 21  1  0
 21 19  2  0
 19 20  1  0
 19 18  1  0
 18 17  2  0
 17 16  1  0
 16 15  1  0
 10  2  1  0
 15 13  1  0
 29  7  1  0
 15 25  1  0
 17 23  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  8 42  1  0
 10 43  1  6
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
 29 65  1  6
 28 63  1  0
 28 64  1  0
 27 61  1  0
 27 62  1  0
 26 58  1  0
 26 59  1  0
 26 60  1  0
 22 57  1  0
 21 56  1  0
 20 55  1  0
 18 54  1  0
 16 52  1  0
 16 53  1  0
 15 51  1  6
M  END


  Mrv1652304292203092D          

 29 33  0  0  1  0            999 V2000
    6.4611    0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648   -0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2721   -0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740    0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6684    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    0.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    0.2981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8850   -0.5028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6776   -0.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905   -1.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979   -0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997   -0.0451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8942    0.5269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6961    1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034    1.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    0.9845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5071    0.1837    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9126   -0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200   -0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782    0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5163    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346    1.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173    2.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7053   -0.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108   -1.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4887    1.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832   -1.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0555    1.5566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 18 25  1  6  0  0  0
 25 26  2  0  0  0  0
 14 27  1  6  0  0  0
  9 28  1  6  0  0  0
  1 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0080095

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC[C@@]2(C=O)[C@H]1CC[C@]1(C)[C@@H]2CC[C@]2(C)OC3=CC=C(O)C=C3C[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O3/c1-23(2)10-5-11-26(16-27)20(23)8-12-24(3)21(26)9-13-25(4)22(24)15-17-14-18(28)6-7-19(17)29-25/h6-7,14,16,20-22,28H,5,8-13,15H2,1-4H3/t20-,21-,22-,24+,25-,26+/m0/s1

> <INCHI_KEY>
RYXAKJYTPYDEOI-SQRMQMBQSA-N

> <FORMULA>
C26H36O3

> <MOLECULAR_WEIGHT>
396.571

> <EXACT_MASS>
396.266445019

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
46.63341263944258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,11S,14S,15R,20S)-6-hydroxy-1,11,19,19-tetramethyl-10-oxapentacyclo[12.8.0.0^{2,11}.0^{4,9}.0^{15,20}]docosa-4,6,8-triene-15-carbaldehyde

> <ALOGPS_LOGP>
6.26

> <JCHEM_LOGP>
5.781092119666668

> <ALOGPS_LOGS>
-6.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.003930304747623

> <JCHEM_PKA_STRONGEST_BASIC>
-4.854575288451237

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
115.02379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,11S,14S,15R,20S)-6-hydroxy-1,11,19,19-tetramethyl-10-oxapentacyclo[12.8.0.0^{2,11}.0^{4,9}.0^{15,20}]docosa-4,6,8-triene-15-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      12.061   1.838   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.431   0.343   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.321  -0.725   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.841  -0.298   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.471   1.197   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.581   2.265   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.992   1.624   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.882   0.556   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.252  -0.938   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.732  -1.366   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.142  -2.006   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.663  -1.579   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.293  -0.084   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.403   0.984   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.033   2.478   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.553   2.906   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.443   1.838   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.813   0.343   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.704  -0.725   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.224  -0.298   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.146   1.197   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.964   2.265   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.065   3.411   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.339   3.759   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.183  -1.152   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.073  -2.220   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.512   2.051   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.622  -2.433   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.170   2.906   0.000  0.00  0.00           O+0
CONECT    1    2    6   29                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10   11   28                                             
CONECT   10    9    4                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13    8   15   27                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   13   19   25                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   23   24                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   18   26                                                       
CONECT   26   25                                                            
CONECT   27   14                                                            
CONECT   28    9                                                            
CONECT   29    1                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₆O₃

Average Mass

396.5710 Da

Monoisotopic Mass

396.26645 Da

IUPAC Name

(1R,2S,11S,14S,15R,20S)-6-hydroxy-1,11,19,19-tetramethyl-10-oxapentacyclo[12.8.0.0^{2,11}.0^{4,9}.0^{15,20}]docosa-4,6,8-triene-15-carbaldehyde

Traditional Name

(1R,2S,11S,14S,15R,20S)-6-hydroxy-1,11,19,19-tetramethyl-10-oxapentacyclo[12.8.0.0^{2,11}.0^{4,9}.0^{15,20}]docosa-4,6,8-triene-15-carbaldehyde

CAS Registry Number

Not Available

SMILES

CC1(C)CCC[C@@]2(C=O)[C@H]1CC[C@]1(C)[C@@H]2CC[C@]2(C)OC3=CC=C(O)C=C3C[C@@H]12

InChI Identifier

InChI=1S/C26H36O3/c1-23(2)10-5-11-26(16-27)20(23)8-12-24(3)21(26)9-13-25(4)22(24)15-17-14-18(28)6-7-19(17)29-25/h6-7,14,16,20-22,28H,5,8-13,15H2,1-4H3/t20-,21-,22-,24+,25-,26+/m0/s1

InChI Key

RYXAKJYTPYDEOI-SQRMQMBQSA-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
Petrosia corticata	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 19-oxosteroids. These are steroid derivatives carrying a C=O group at the 19-position of the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

19-oxosteroids

Alternative Parents

Substituents

19-oxosteroid
Dibenzopyran
Xanthene
Naphthopyran
Chromane
Benzopyran
Naphthalene
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Pyran
Oxacycle
Ether
Organoheterocyclic compound
Aldehyde
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	6.26	ALOGPS
logP	5.78	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	10	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	115.02 m³·mol⁻¹	ChemAxon
Polarizability	46.63 Å³	ChemAxon
Number of Rings	5	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9638458

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11463618

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Strongylophorin 24 (NP0080095)

MOL for NP0080095 ((+)-Strongylophorin 24)

3D MOL for NP0080095 ((+)-Strongylophorin 24)

3D SDF for NP0080095 ((+)-Strongylophorin 24)

3D-SDF for NP0080095 ((+)-Strongylophorin 24)

PDB for NP0080095 ((+)-Strongylophorin 24)

3D PDB for NP0080095 ((+)-Strongylophorin 24)

SMILES for NP0080095 ((+)-Strongylophorin 24)

INCHI for NP0080095 ((+)-Strongylophorin 24)

Structure for NP0080095 ((+)-Strongylophorin 24)

3D Structure for NP0080095 ((+)-Strongylophorin 24)