Samadera indica B619376K035
PubChem CID: 430174
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| Compound Synonyms | NSC269443, NSC-269443, SAMADERA INDICA B619376K035 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC(C)C34CCC5CC(CC3C5C)CC4C12 |
| Deep Smiles | OCCOCOCCC8CC)C=O)C=CC5=CC9=O))))C))))))CC8)C6=O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCC2CC(O)C34COC5OC(CC3C5O)CC4C12 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 778.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-4,7-dimethyl-13,18-dioxapentacyclo[12.3.1.03,11.04,8.011,16]octadeca-6,8-diene-5,10,15-trione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H18O6 |
| Scaffold Graph Node Bond Level | O=C1C=CC2=CC(=O)C34COC5OC(CC3C5=O)CC4C12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LOWXZQPJZXJCRZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6111111111111112 |
| Logs | -2.423 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.542 |
| Synonyms | samaderine a |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)C=C1CC(=O)C=C1C, CO, COC(OC)C(C)=O |
| Compound Name | Samadera indica B619376K035 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 330.3 |
| 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 |
| Esol | -1.2391832000000003 |
| Inchi | InChI=1S/C18H18O6/c1-7-3-11(19)17(2)8(7)5-12(20)18-6-23-16-13(21)9(18)4-10(24-16)14(22)15(17)18/h3,5,9-10,14-16,22H,4,6H2,1-2H3 |
| Smiles | CC1=CC(=O)C2(C1=CC(=O)C34C2C(C5CC3C(=O)C(O5)OC4)O)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Buddleja Madagascariensis (Plant) Rel Props:Reference: - 2. Outgoing r'ship
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FOUND_INto/from Quassia Indica (Plant) Rel Props:Reference:ISBN:9788185042084 - 6. Outgoing r'ship
FOUND_INto/from Ravenala Madagascariensis (Plant) Rel Props:Reference: - 7. Outgoing r'ship
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FOUND_INto/from Samadera Indica (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Samadera Lucida (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Samadera Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
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