Gardenolic Acid B
PubChem CID: 45273405
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| Compound Synonyms | Gardenolic acid B, 108864-53-5, (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid, Gardenolate b, (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-7,12,16-trimethyl-15-((2R)-6-methyl-4-oxohept-5-en-2-yl)pentacyclo(9.7.0.01,3.03,8.012,16)octadecane-7-carboxylic acid, CHEMBL558118, AKOS032962759, FS-8827, (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]pentacyclo[9.7.0.0(1),(3).0(3),?.0(1)(2),(1)?]octadecane-7-carboxylic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Np Classifier Class | Cycloartane triterpenoids |
| Deep Smiles | CC=CC=O)C[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)[C@@H]O)C[C@@H][C@@]6C)C=O)O)))O)))))))))))))C)))))C)))))C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Classyfire Subclass | Cycloartanols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 968.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O5 |
| Scaffold Graph Node Bond Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TTYDGCKGPQOMOK-SESPQYOESA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.128 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.441 |
| Synonyms | gardenolic acid b |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)C=C(C)C, CC(=O)O, CO |
| Compound Name | Gardenolic Acid B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 486.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.603596600000001 |
| Inchi | InChI=1S/C30H46O5/c1-17(2)13-19(31)14-18(3)20-9-10-27(5)21-7-8-22-28(6,25(34)35)23(32)15-24(33)30(22)16-29(21,30)12-11-26(20,27)4/h13,18,20-24,32-33H,7-12,14-16H2,1-6H3,(H,34,35)/t18-,20-,21+,22+,23+,24+,26-,27+,28+,29+,30-/m1/s1 |
| Smiles | C[C@H](CC(=O)C=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)[C@H](C[C@@H]([C@@]5(C)C(=O)O)O)O)C)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all