Tannin B
PubChem CID: 16165473
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| Compound Synonyms | Tannin B, CHEMBL1213877 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 431.0 |
| Hydrogen Bond Donor Count | 19.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CC3CCCCC3C(C3CCC4CC5(C6CCCCC6)CC6CCC7C(C8CCCC9CCC(C%10CCCCC%10)CC98)CC(C8CCCCC8)CC7C6C(C5)C4C3)C2)CC1 |
| Np Classifier Class | Proanthocyanins |
| Deep Smiles | OcccO)ccc6)O[C@@H][C@@H][C@H]6ccO)cccc6O))[C@@H]ccO[C@]O8)[C@@H]6O))cccccc6)O))O)))))))cccc6O[C@H]cccccc6)O))O)))))[C@@H][C@H]6ccO)cccc6O[C@@H][C@@H]C6)O))cccccc6)O))O)))))))))O))))))O))))))O))))))))))))O))cccccc6)O))O |
| Heavy Atom Count | 84.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2CC(C3CCC4OC5(C6CCCCC6)CC(C4C3)C3C(CCC4C(C6CCCC7CCC(C8CCCCC8)OC76)CC(C6CCCCC6)OC43)O5)C3CCCCC3O2)CC1 |
| Classyfire Subclass | Biflavonoids and polyflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2280.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-18-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C60H48O24 |
| Scaffold Graph Node Bond Level | c1ccc(C2CC(c3ccc4c(c3)C3CC(c5ccccc5)(O4)Oc4ccc5c(c43)OC(c3ccccc3)CC5c3cccc4c3OC(c3ccccc3)CC4)c3ccccc3O2)cc1 |
| Inchi Key | VFVVDFLDUBZQGX-RRHNGELWSA-N |
| Rotatable Bond Count | 6.0 |
| Synonyms | tannin b |
| Functional Groups | CO, cO, cOC, cO[C@@](c)(C)Oc |
| Compound Name | Tannin B |
| Exact Mass | 1152.25 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1152.25 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1153.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C60H48O24/c61-23-13-34(71)42-39(14-23)80-55(20-2-6-26(63)31(68)10-20)52(77)48(42)43-36(73)17-40-46(51(43)76)50-47-41(84-60(83-40,59(50)79)22-4-8-28(65)33(70)12-22)18-37(74)45-49(53(78)56(82-58(45)47)21-3-7-27(64)32(69)11-21)44-35(72)16-29(66)24-15-38(75)54(81-57(24)44)19-1-5-25(62)30(67)9-19/h1-14,16-18,38,48-50,52-56,59,61-79H,15H2/t38-,48-,49+,50-,52-,53-,54-,55-,56-,59-,60+/m1/s1 |
| Smiles | C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC5=C4[C@@H]6[C@H]([C@](O5)(OC7=C6C(=C(C(=C7)O)[C@@H]8[C@H]([C@H](OC9=CC(=CC(=C89)O)O)C1=CC(=C(C=C1)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Pulcherrima (Plant) Rel Props:Reference:ISBN:9788185042084