Sebiferic acid
PubChem CID: 5321206
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| Compound Synonyms | Sebiferic acid, CHEBI:197172, 3-[4,9,10,14-tetramethyl-3,17-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | OC=O)CCCC)CCCCC6CCCC6C)CCCC6C)CCC5C=C)C))))))))))))))C))))C=C)C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Constituent of the bark of Sapium sebiferum (Chinese tallowtree). Sebiferic acid is found in fats and oils. |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Steroid acids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 812.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[4,9,10,14-tetramethyl-3,17-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid |
| Prediction Hob | 1.0 |
| Class | Steroids and steroid derivatives |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroid acids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O2 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | STWHPCOPDBFRNW-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.8333333333333334 |
| Logs | -6.541 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 5.737 |
| Synonyms | Sebiferic acid, Sebiferate, 3-[1,2,6,11-Tetramethyl-5,14-bis(prop-1-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-6-yl]propanoate, sebiferic acid |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC(=O)O |
| Compound Name | Sebiferic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 440.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -8.4983144 |
| Inchi | InChI=1S/C30H48O2/c1-19(2)21-11-15-28(6)23(21)13-18-30(8)25(28)10-9-24-27(5,16-14-26(31)32)22(20(3)4)12-17-29(24,30)7/h21-25H,1,3,9-18H2,2,4-8H3,(H,31,32) |
| Smiles | CC(=C)C1CCC2(C1CCC3(C2CCC4C3(CCC(C4(C)CCC(=O)O)C(=C)C)C)C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Steroid acids |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ricinus Communis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Triadica Sebifera (Plant) Rel Props:Reference:ISBN:9788185042138