3,4,5-trihydroxy-2-[[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxyphenoxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]benzoic acid
PubChem CID: 101591605
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 514.0 |
| Hydrogen Bond Donor Count | 18.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C(CC3CCCCC3)CC3CCC(C)C4CC(CC5CCCCC5)CCC4C4CCCCC4C(C)CC3C2CC(C)C2CCCCC2C2CCCCC12 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | O=CO[C@@H][C@@H]COC=O)cc-cc%11ccO)cc6O))O))))))cO)ccc6)Occcccc6O))O))O)))C=O)O))))))O))))))))O[C@@H][C@H][C@H]6OC=O)cccO)ccc6-ccC=O)O%14))cccc6O))O))O))))))O))O)))))))))OcccO)ccc6)O))O |
| Heavy Atom Count | 77.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC1OCC2OC(OC3CCCCC3)C3OC(O)C4CCCCC4C4CCCCC4C(O)OC3C2OC(O)C2CCCCC2C2CCC(OC3CCCCC3)CC12 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2160.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3,4,5-trihydroxy-2-[[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxyphenoxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]benzoic acid |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C47H32O30 |
| Scaffold Graph Node Bond Level | O=C1OCC2OC(Oc3ccccc3)C3OC(=O)c4ccccc4-c4ccccc4C(=O)OC3C2OC(=O)c2ccccc2-c2ccc(Oc3ccccc3)cc21 |
| Inchi Key | WCTUYKWMNNLSEO-XKKQMMHGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | calamanin a |
| Esol Class | Poorly soluble |
| Functional Groups | cC(=O)O, cC(=O)OC, cO, cO[C@H](C)OC, cOc |
| Compound Name | 3,4,5-trihydroxy-2-[[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxyphenoxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]benzoic acid |
| Exact Mass | 1076.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1076.1 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1076.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C47H32O30/c48-15-1-9(2-16(49)27(15)54)72-47-41-40(76-45(69)11-4-18(51)28(55)33(60)23(11)24-12(46(70)77-41)5-19(52)29(56)34(24)61)39-22(74-47)8-71-43(67)13-7-21(73-38-14(42(65)66)6-20(53)31(58)37(38)64)32(59)36(63)26(13)25-10(44(68)75-39)3-17(50)30(57)35(25)62/h1-7,22,39-41,47-64H,8H2,(H,65,66)/t22-,39-,40+,41-,47+/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@H]3[C@H]([C@H](O2)OC4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)OC9=C(C(=C(C=C9C(=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 Terminalia Calamansanay (Plant) Rel Props:Reference:ISBN:9788185042145