Schimawalin B
PubChem CID: 16130316
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| Compound Synonyms | Schimawalin B, 138614-71-8, [[6-[1-formyl-3,4,5-trihydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-pentoxy]carbonyl-2,3,4-trihydroxy-phenoxy]-pentahydroxy-dioxo-bis[(3,4,5-trihydroxybenzoyl)oxy][?]yl] 3,4,5-trihydroxy-2-[trihydroxy(dioxo)[?]yl]oxy-benzoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 807.0 |
| Hydrogen Bond Donor Count | 26.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCCCC(C)C1CCCCC1CC1CCC2C(C1)C(C)CC1C(CCC(C)C3CCCCC32)CC(CC(C)C2CCCCC2CC2CC3CC(C)C4CCCC5CC(C)C(C2)C3C54)C(CC(C)C2CCCCC2)C1CC(C)C1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | OCCCCCOC=O)cccO)ccc6OcccC=O)OCCOCC=O)cc-c%11cc%15O))O)))cO)ccc6)O))O))))))))OCCC6OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6Occcc=O)occc6cc%10O))oc=O)c6ccc%10O))O)))))))))))))))))O))O))))))))))))))))))O))O)))))))C=O)))OC=O)cccO)ccc6)O))O))))))))O))O |
| Heavy Atom Count | 123.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC1COC2OC(OC(O)C3CCCCC3OC3CC4OC(O)C5CCCC6OC(O)C(C3)C4C65)C(OC(O)C3CCCCC3)C(OC(O)C3CCCCC3)C2OC(O)C2CC(OC3CCCCC3C(O)OCCOC(O)C3CCCCC3)CCC2C2CCCCC12 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3770.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,21,22,23-pentahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-5-[2,3,4-trihydroxy-6-[4,5,6-trihydroxy-1-oxo-3-(3,4,5-trihydroxybenzoyl)oxyhexan-2-yl]oxycarbonylphenoxy]-9,14,16-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C75H52O48 |
| Scaffold Graph Node Bond Level | O=C(OCCOC(=O)c1ccccc1Oc1ccc2c(c1)C(=O)OC1C(OCC(=O)c3ccccc3-2)OC(OC(=O)c2ccccc2Oc2cc3oc(=O)c4cccc5oc(=O)c(c2)c3c54)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1 |
| Inchi Key | DLUUWUXPYGQUJI-UHFFFAOYSA-N |
| Rotatable Bond Count | 24.0 |
| Synonyms | schimawalin b |
| Functional Groups | CC=O, CO, c=O, cC(=O)OC, cC(=O)OC(C)OC(C)OC, cC(C)=O, cO, cOc, coc |
| Compound Name | Schimawalin B |
| Exact Mass | 1720.16 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1720.16 |
| Hydrogen Bond Acceptor Count | 48.0 |
| Molecular Weight | 1721.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C75H52O48/c76-13-35(88)51(97)60(116-66(104)16-1-25(78)44(90)26(79)2-16)39(14-77)115-72(110)23-9-32(85)48(94)56(102)58(23)113-37-11-21-41(55(101)52(37)98)40-19(7-31(84)47(93)54(40)100)36(89)15-112-74-64(121-70(21)108)63(119-67(105)17-3-27(80)45(91)28(81)4-17)65(120-68(106)18-5-29(82)46(92)30(83)6-18)75(123-74)122-73(111)24-10-33(86)49(95)57(103)59(24)114-38-12-22-43-42-20(69(107)118-62(43)53(38)99)8-34(87)50(96)61(42)117-71(22)109/h1-12,14,35,39,51,60,63-65,74-76,78-88,90-103H,13,15H2 |
| Smiles | C1C(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)OC4C(C(C(OC4O1)OC(=O)C5=CC(=C(C(=C5OC6=C(C7=C8C(=C6)C(=O)OC9=C8C(=CC(=C9O)O)C(=O)O7)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC1=C(C(=C(C=C1C(=O)OC(C=O)C(C(C(CO)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Schima Wallichii (Plant) Rel Props:Reference:ISBN:9788172363093