scopadulcic acid B
PubChem CID: 11729855
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| Compound Synonyms | Scopadulcic acid B, 114804-65-8, ZEO70C5PFT, UNII-ZEO70C5PFT, CCRIS 7113, (1S,2S,6R,7R,8R,10S,13S)-8-benzoyloxy-2,6,13-trimethyl-12-oxotetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid, (4R,4AR,5R,6AS,9S,11AS,11BS)-5-(BENZOYLOXY)TETRADECAHYDRO-4,9,11B-TRIMETHYL-8-OXO-9,11A-METHANO-11AH-CYCLOHEPTA(A)NAPHTHALENE-4-CARBOXYLIC ACID, 9,11a-Methano-11aH-cyclohepta(a)naphthalene-4-carboxylic acid, 5-(benzoyloxy)tetradecahydro-4,9,11b-trimethyl-, (4R-(4alpha,4aalpha,5beta,6abeta,9beta,11abeta,11bbeta))-, 9,11A-METHANO-11AH-CYCLOHEPTA(A)NAPHTHALENE-4-CARBOXYLIC ACID, 5-(BENZOYLOXY)TETRADECAHYDRO-4,9,11B-TRIMETHYL-8-OXO-, (4R-(4.ALPHA.,4A.ALPHA.,5.BETA.,6A.BETA.,9.BETA.,11A.BETA.,11B.BETA.))-, Scopadulcate b, (1S,2S,6R,7R,8R,10S,13S)-8-benzoyloxy-2,6,13-trimethyl-12-oxotetracyclo(11.2.1.01,10.02,7)hexadecane-6-carboxylic acid, CHEMBL12514, SCHEMBL1231542, NCGC00488659-01, Q27295422, 9,11A-METHANO-11AH-CYCLOHEPTA(A)NAPHTHALENE-4-CARBOXYLIC ACID, 5-(BENZOYLOXY)TETRADECAHYDRO-4,9,11B-TRIMETHYL-8-OXO-, (4R-(4ALPHA,4AALPHA,5BETA,6ABETA,9BETA,11ABETA,11BBETA))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2CC(C)C3CCC2(C3)C2CCCCC12)C1CCCCC1 |
| Np Classifier Class | Podocarpane diterpenoids |
| Deep Smiles | O=Ccccccc6))))))O[C@@H]C[C@H]CC=O)[C@@]C[C@@]6[C@@][C@@H]%10[C@@]C)CCC6)))C=O)O))))C))CC5))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CC(OC(O)C3CCCCC3)C3CCCCC3C23CCC1C3 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 830.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2S,6R,7R,8R,10S,13S)-8-benzoyloxy-2,6,13-trimethyl-12-oxotetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H34O5 |
| Scaffold Graph Node Bond Level | O=C(OC1CC2CC(=O)C3CCC2(C3)C2CCCCC12)c1ccccc1 |
| Inchi Key | DQBAMWXMUCSBLO-VSQBJKSGSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | scopadulcic acid b |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CC(C)=O, cC(=O)OC |
| Compound Name | scopadulcic acid B |
| Exact Mass | 438.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 438.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H34O5/c1-24-12-13-27(16-24)18(15-20(24)28)14-19(32-22(29)17-8-5-4-6-9-17)21-25(2,23(30)31)10-7-11-26(21,27)3/h4-6,8-9,18-19,21H,7,10-16H2,1-3H3,(H,30,31)/t18-,19+,21-,24-,25+,26-,27-/m0/s1 |
| Smiles | C[C@]12CC[C@]3(C1)[C@@H](C[C@H]([C@@H]4[C@@]3(CCC[C@@]4(C)C(=O)O)C)OC(=O)C5=CC=CC=C5)CC2=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Scoparia Dulcis (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145