Lantadene A
PubChem CID: 6436598
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| Compound Synonyms | Rehmannic acid, LANTADENE A, 467-81-2, HSDB 3503, 22-beta-Angeloyloxyoleanolic acid, 9SK62WCU1W, Olean-12-en-28-oic acid, 22beta-hydroxy-3-oxo-, 2-methylcrotonate, (Z)-, 22-((2-Methyl-1-oxo-2-butenyl)oxy)-3-oxo-olean-12-en-28-oic acid, 22-beta(Z)-, Olean-12-en-28-oic acid, 22-((2-methyl-1-oxo-2-butenyl)oxy)-3-oxo-, (22beta(Z))-, 22-((2-Methyl-1-oxo-2-butenyl)oxy)-3-oxo-olean-12-en-28-oic acid, (22beta), Olean-12-en-28-oic acid, 22-beta-hydroxy-3-oxo-, 2-methylcrotonate, (Z)-, (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid, OLEAN-12-EN-28-OIC ACID, 22-(((2Z)-2-METHYL-1-OXO-2-BUTEN-1-YL)OXY)-3-OXO-, (22.BETA.)-, UNII-9SK62WCU1W, Rehmannicacid, (22beta)-22-(((2Z)-2-Methyl-1-oxo-2-buten-1-yl)oxy)-3-oxoolean-12-en-28-oic acid, (22beta)-22-[[(2Z)-2-Methyl-1-oxo-2-buten-1-yl]oxy]-3-oxoolean-12-en-28-oic acid, (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-((Z)-2-methylbut-2-enoyl)oxy-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid, 22betaAngeloyloxyoleanolic acid, CHEMBL510691, DTXSID401139272, HY-N1521, AKOS040762278, FS-9303, CS-0017064, NS00094163, Q27273075, Olean12en28oic acid, 22betahydroxy3oxo, 2methylcrotonate, (Z), 22((2Methyl1oxo2butenyl)oxy)3oxoolean12en28oic acid, 22beta(Z), Olean12en28oic acid, 22((2methyl1oxo2butenyl)oxy)3oxo, (22beta(Z)), (22I(2))-22-[[(2Z)-2-Methyl-1-oxo-2-buten-1-yl]oxy]-3-oxoolean-12-en-28-oic acid, 22-((2-methyl-1-oxo-2-butenyl)oxy)-3-oxo-olean-12-en-28-oic acid, (22 beta), OLEAN-12-EN-28-OIC ACID, 22-BETA-HYDROXY-3-OXO, 2-METHYLCROTONATE, (Z)-, OLEAN-12-EN-28-OIC ACID, 22-(((2Z)-2-METHYL-1-OXO-2-BUTEN-1-YL)OXY)-3-OXO-, (22BETA)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | C/C=CC=O)O[C@@H]CCC)C)C[C@@H][C@]6CC[C@@]C6=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C))))C=O)O))))))))))/C |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a., Q07817, Q04206 |
| Iupac Name | (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H52O5 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KCLIRHUTOPOHKJ-LSZVMECJSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.8 |
| Logs | -5.373 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.9 |
| Synonyms | 22β-angeloyloxy-3-oxo-olean-12-en-28-oic acid (lantadene a), lantadene a, lantadenes a |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C(=O)OC, CC(=O)O, CC(C)=O, CC=C(C)C |
| Compound Name | Lantadene A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.381 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 552.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -8.774185600000004 |
| Inchi | InChI=1S/C35H52O5/c1-10-21(2)28(37)40-27-20-30(3,4)19-23-22-11-12-25-32(7)15-14-26(36)31(5,6)24(32)13-16-34(25,9)33(22,8)17-18-35(23,27)29(38)39/h10-11,23-25,27H,12-20H2,1-9H3,(H,38,39)/b21-10-/t23-,24-,25+,27+,32-,33+,34+,35-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1CC(C[C@@H]2[C@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C(=O)O)(C)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cordia Multispicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Pulcherrima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lannea Grandis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all