Alboctalol
PubChem CID: 10696347
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| Compound Synonyms | Alboctalol, 62394-00-7, HY-N2835, AKOS032962134, FS-8895, CS-0023409, (6S,7S,8R)-6,8-bis(2,4-dihydroxyphenyl)-7-(3,5-dihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-diol, 1,3-Naphthalenediol, 6,8-bis(2,4-dihydroxyphenyl)-7-(3,5-dihydroxyphenyl)-5,6,7,8-tetrahydro-, (6,7,8)-, rel-(6R,7R,8S)-6,8-Bis(2,4-dihydroxyphenyl)-7-(3,5-dihydroxyphenyl)-5,6,7,8-tetrahydro-1,3-naphthalenediol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 162.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CC3CCCCC3C(C3CCCCC3)C2C2CCCCC2)CC1 |
| Np Classifier Class | Oligomeric stibenes |
| Deep Smiles | Occcccc6)O))[C@H]CcccO)ccc6[C@H][C@H]%10cccO)ccc6)O)))))))cccccc6O)))O)))))))O |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Aryltetralin lignans |
| Scaffold Graph Node Level | C1CCC(C2CC3CCCCC3C(C3CCCCC3)C2C2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 726.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (6S,7S,8R)-6,8-bis(2,4-dihydroxyphenyl)-7-(3,5-dihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-diol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H24O8 |
| Scaffold Graph Node Bond Level | c1ccc(C2Cc3ccccc3C(c3ccccc3)C2c2ccccc2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QQGGCAFWTCETPD-ZEZZXZOMSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1428571428571428 |
| Logs | -3.487 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.547 |
| Synonyms | alboctalol |
| Esol Class | Moderately soluble |
| Functional Groups | cO |
| Compound Name | Alboctalol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 488.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.891883733333333 |
| Inchi | InChI=1S/C28H24O8/c29-15-1-3-20(23(34)10-15)22-8-14-7-19(33)12-25(36)27(14)28(21-4-2-16(30)11-24(21)35)26(22)13-5-17(31)9-18(32)6-13/h1-7,9-12,22,26,28-36H,8H2/t22-,26+,28+/m1/s1 |
| Smiles | C1[C@@H]([C@@H]([C@@H](C2=C1C=C(C=C2O)O)C3=C(C=C(C=C3)O)O)C4=CC(=CC(=C4)O)O)C5=C(C=C(C=C5)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Stilbenoids |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all