(1R,11R,13R)-5,16-dihydroxy-2-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-1,13-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-3,10,14,21-tetrone
PubChem CID: 100947539
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C23C(C)C4CCCCC4C(C)C2CC2C(C)C4CCCCC4C(C)C23)C(C)C2CCCCC12 |
| Np Classifier Class | Bisnaphthalenes, Naphthoquinones |
| Deep Smiles | O=Ccccccc6C=O)C[C@H]%10C[C@@][C@@]5C)C=O)ccC6=O))cO)ccc6))))))))C))))C=CC)C=O)ccC6=O))cO)ccc6))))))))))))O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC1CC(C23C(O)C4CCCCC4C(O)C2CC2C(O)C4CCCCC4C(O)C23)C(O)C2CCCCC12 |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,11R,13R)-5,16-dihydroxy-2-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-1,13-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-3,10,14,21-tetrone |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H24O9 |
| Scaffold Graph Node Bond Level | O=C1C=C(C23C(=O)c4ccccc4C(=O)C2CC2C(=O)c4ccccc4C(=O)C23)C(=O)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZNOZTOWEEVMYMJ-OEKPZDJWSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2352941176470588 |
| Logs | -5.188 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.123 |
| Synonyms | plumbazeylanone |
| Esol Class | Poorly soluble |
| Functional Groups | CC1=C(C)C(=O)ccC1=O, cC(C)=O, cO |
| Compound Name | (1R,11R,13R)-5,16-dihydroxy-2-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-1,13-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-3,10,14,21-tetrone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 576.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.789520841860466 |
| Inchi | InChI=1S/C34H24O9/c1-14-25(28(40)22-15(26(14)38)7-4-10-19(22)35)34-18(27(39)16-8-5-11-20(36)23(16)31(34)43)13-32(2)30(42)24-17(9-6-12-21(24)37)29(41)33(32,34)3/h4-12,18,35-37H,13H2,1-3H3/t18-,32-,33+,34?/m0/s1 |
| Smiles | CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)C34[C@@H](C[C@@]5([C@]3(C(=O)C6=C(C5=O)C(=CC=C6)O)C)C)C(=O)C7=C(C4=O)C(=CC=C7)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Plumbago Indica (Plant) Rel Props:Reference:ISBN:9788172362461 - 2. Outgoing r'ship
FOUND_INto/from Plumbago Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all