Tectol
PubChem CID: 161453
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| Compound Synonyms | Tectol, 24449-39-6, (5,5'-Bi-2H-naphtho(1,2-b)pyran)-6,6'-diol, 2,2,2',2'-tetramethyl-, 5-(6-hydroxy-2,2-dimethylbenzo[h]chromen-5-yl)-2,2-dimethylbenzo[h]chromen-6-ol, 2,2,2',2'-Tetramethyl-2H,2'H-[5,5'-bibenzo[h]chromene]-6,6'-diol, 5-(6-hydroxy-2,2-dimethylbenzo(h)chromen-5-yl)-2,2-dimethylbenzo(h)chromen-6-ol, CHEMBL461704, DTXSID30947318, HY-N7634, AKOS030534862, DA-58376, MS-28174, CS-0134839, G15990, 2,2,2',2'-Tetramethyl-2H,2'H-[5,5'-binaphtho[1,2-b]pyran]-6,6'-diol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC(C1CC3CCCCC3C3CCCCC31)C1CCCCC21 |
| Np Classifier Class | Bisnaphthalenes |
| Deep Smiles | OccccC=CCOc6ccc%10O))cccc6))))))))C)C))))))cC=CCOc6cc%10cccc6))))))))C)C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | C1CCC2C(C1)CC(C1CC3CCCCC3C3OCCCC13)C1CCCOC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 762.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(6-hydroxy-2,2-dimethylbenzo[h]chromen-5-yl)-2,2-dimethylbenzo[h]chromen-6-ol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 7.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H26O4 |
| Scaffold Graph Node Bond Level | C1=Cc2c(-c3cc4ccccc4c4c3C=CCO4)cc3ccccc3c2OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FVTJXDIACKJEPH-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2 |
| Logs | -2.704 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.173 |
| Synonyms | tectol |
| Esol Class | Poorly soluble |
| Functional Groups | cC=CC, cO, cOC |
| Compound Name | Tectol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 450.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -7.52600491764706 |
| Inchi | InChI=1S/C30H26O4/c1-29(2)15-13-21-23(25(31)17-9-5-7-11-19(17)27(21)33-29)24-22-14-16-30(3,4)34-28(22)20-12-8-6-10-18(20)26(24)32/h5-16,31-32H,1-4H3 |
| Smiles | CC1(C=CC2=C(O1)C3=CC=CC=C3C(=C2C4=C(C5=CC=CC=C5C6=C4C=CC(O6)(C)C)O)O)C |
| Nring | 6.0 |
| 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 Acacia Jacquemontii (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Fernandoa Adenophylla (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362300; ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Lippia Sidoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Tecomella Undulata (Plant) Rel Props:Reference:ISBN:9788185042138 - 5. Outgoing r'ship
FOUND_INto/from Tectona Grandis (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042053