Guggulsterone, (E)-
PubChem CID: 6439929
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| Compound Synonyms | (E)-Guggulsterone, E-Guggulsterone, 39025-24-6, Guggulsterone E, trans-Guggulsterone, Guggulsterone, Guggulsterone, (E)-, E-Guggulsteron, Guggulsterones E, (-)-(E)-Guggulsterone, Pregna-4,17(20)-diene-3,16-dione, (17E)-, (8R,9S,10R,13S,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione, (17E)-Pregna-4,17(20)-diene-3,16-dione, 9B259YE66O, Z/E-Guggulsterone, Pregna-4,17-diene-3,16-dione, GUGGULSTERONE E-FORM, CHEMBL402063, DTXSID6033538, GUGGULSTERONE E-FORM [MI], 95975-55-6, 4,17(20)-(TRANS)-PREGNADIENE-3,16-DIONE, GUGGULSTERONE E (CONSTITUENT OF GUGGUL) [DSC], Guglip, Pregna-4,17(20)-diene-3,16-dione, UNII-A4PW148END, UNII-9B259YE66O, (8R,9S,10R,13S,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta(a)phenanthrene-3,16-dione, (17E)-pregna-4,17-diene-3,16-dione, Spectrum5_002033, A4PW148END, GTPL2745, SCHEMBL1650063, DTXCID4013538, HY-N7781R, CHEBI:180961, WDXRGPWQVHZTQJ-AUKWTSKRSA-N, HMS3413C09, HMS3677C09, HY-N7781, (-)-(E)-Guggulsterone (Standard), Tox21_200314, BDBM50226465, MFCD01310758, AKOS015896568, (E)-Guggulsterone, analytical standard, FG39357, NCGC00091913-01, NCGC00091913-03, NCGC00257868-01, MS-24566, TS-09147, CAS-39025-24-6, pregna-4,17(20)-cis-diene-3,16-dione, CS-0137601, (E)-Guggulsterone, >=95% (HPLC), powder, GUGGULSTERONE E (CONSTITUENT OF GUGGUL), BRD-K57139258-001-01-0, Q10910387, 609-606-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C(C)C(C)CC23)C1 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | C/C=C/C=O)C[C@@H][C@]/5C)CC[C@H][C@H]6CCC=CC=O)CC[C@]%106C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | CC1C(O)CC2C1CCC1C3CCC(O)CC3CCC12 |
| Classyfire Subclass | Androstane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 640.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | Q96RI1, P04150, P08235, P06401, P10275, O75469, P03372, Q16637, P16473, P00352, P28482, P15917, P04637, P08684, Q13951, P19793, P10828, Q12809, Q03181, P37231, P11473, P19838, Q16236, Q9R1A7, P10145, P51449, Q13133, P55055, Q07869, P10276, Q60641, P04792 |
| Iupac Name | (8R,9S,10R,13S,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H28O2 |
| Scaffold Graph Node Bond Level | C=C1C(=O)CC2C1CCC1C3CCC(=O)C=C3CCC21 |
| Inchi Key | WDXRGPWQVHZTQJ-AUKWTSKRSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | e-guggulsterone, guggulsterone e |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C(C)=O, CC(=O)C=C(C)C |
| Compound Name | Guggulsterone, (E)- |
| Exact Mass | 312.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 312.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/b16-4-/t15-,17+,18+,20+,21-/m1/s1 |
| Smiles | C/C=C\1/C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Commiphora Wightii (Plant) Rel Props:Reference:ISBN:9788171360536 - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Microcorys (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Inulifolium (Plant) Rel Props:Source_db:npass_chem_all