Glochidone
PubChem CID: 13942832
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| Compound Synonyms | glochidone, 6610-55-5, (1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one, Lupa-1,20(29)-dien-3-one, CHEBI:67596, HY-N3951, AKOS040761786, FG42666, FS-8931, DA-63782, CS-0024505, Glochidon, Lupa-1,20(30)-dien-3-one, 1-Lupenone, Q27136066, (1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-1-isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 |
| Np Classifier Class | Lupane triterpenoids |
| Deep Smiles | CC=C)[C@@H]CC[C@][C@H]5[C@H]CC[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)C=CC=O)C6C)C)))))))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 848.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(CCC3C2CCC2C4CCCC4CCC23)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FWBYBHVDDGVPDF-BHMAJAPKSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.8333333333333334 |
| Logs | -6.401 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.666 |
| Synonyms | glochidone |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC(=O)C=CC |
| Compound Name | Glochidone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.355 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 422.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -8.5309214 |
| Inchi | InChI=1S/C30H46O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h13,15,20-23,25H,1,9-12,14,16-18H2,2-8H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C=CC(=O)C5(C)C)C)C)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Breynia Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Doronicum Pardalianches (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glochidion Acuminatum (Plant) Rel Props:Reference:ISBN:9788187748090 - 4. Outgoing r'ship
FOUND_INto/from Glochidion Ellipticum (Plant) Rel Props:Reference:ISBN:9770972795006 - 5. Outgoing r'ship
FOUND_INto/from Glochidion Heyneanum (Plant) Rel Props:Reference:ISBN:9788185042138 - 6. Outgoing r'ship
FOUND_INto/from Glochidion Hohenackeri (Plant) Rel Props:Reference:ISBN:9788172360481 - 7. Outgoing r'ship
FOUND_INto/from Glochidion Multiloculare (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084 - 8. Outgoing r'ship
FOUND_INto/from Hemsleya Macrosperma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Melodinus Balansae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all