7-Dehydrostigmasterol
PubChem CID: 12303924
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| Compound Synonyms | Corbisterol, delta7-Stigmasterol, 7-Dehydrostigmasterol, 481-19-6, delta-7-Stigmasterol, 37VY8G1D5A, .delta.7-Stigmasterol, Stigmasta-5,7,22E-trien-3beta-ol, UNII-37VY8G1D5A, 7-STIGMASTEROL, DELTA-, DTXSID50197414, (3S,9S,10R,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol, Corbisterin, D7-Stigmasterol, 24(S)-24-ETHYLCHOLESTA-5,7,TRANS-22-TRIEN-3.BETA.-OL, Stigmasterol, 7-dehydro-, .delta.5,7,22-Stigmastatrienol, ?7-Stigmasterol, Stigmasta-5,7,22-trien-3.beta.-ol, (3beta)-Stigmasta-5,7,22-trien-3-ol, delta 7-stigmasterol, (24S)-Stigmasta-5,7,22-trien-3.beta.-ol, Stigmasta-5,7,22-trien-3-ol, (3.beta.)-, (22E)-Stigmasta-5,7,22-trien-3beta-ol, SCHEMBL18340677, DTXCID60119905, CHEBI:166889, Stigmasta-5,7,22-trien-3beta-ol, LMST01040203, Stigmasta-5,7,22-trien-3-ol, (3beta)-, G82584, Q27896544, 24(S)-24-ETHYLCHOLESTA-5,7,TRANS-22-TRIEN-3BETA-OL |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Ergostane steroids, Stigmastane steroids |
| Deep Smiles | CC[C@H]CC)C))/C=C/[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CC=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Stigmastanes and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 727.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,9S,10R,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H46O |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3CCCC3C2=C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OQMZNAMGEHIHNN-CIFIHVIMSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.7931034482758621 |
| Logs | -6.52 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.86 |
| Synonyms | δ7-stigmasterol |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C/C, CC1=CC=C(C)CC1, CO |
| Compound Name | 7-Dehydrostigmasterol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.355 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 410.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -7.077353200000001 |
| Inchi | InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-11,19-21,23,25-27,30H,7,12-18H2,1-6H3/b9-8+/t20-,21-,23+,25-,26+,27+,28+,29-/m1/s1 |
| Smiles | CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Reference:ISBN:9788172361792 - 2. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Reference:ISBN:9788172361150 - 3. Outgoing r'ship
FOUND_INto/from Prunus Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all