Pavetannin B6
PubChem CID: 13990885
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| Compound Synonyms | Pavetannin B6, 86631-43-8, 5,13-bis(3,4-dihydroxyphenyl)-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol, Aesculitannin B, C45H36O18, Compound NP-004204, SCHEMBL13284073, AKOS040739819, Catechin(2b->7,4b->8)-ent-epicatechin(4a->8)catechin, 8,14-Methano-2H,14H-1-benzopyrano[7,8-d][1,3]benzodioxocin-3,5,11,13,15-pentol, 2,8-bis(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-8-yl]-3,4-dihydro-, [2S-[2alpha,3alpha,4beta(2S*,3R*),8alpha,14alpha,15S*]]- |
|---|---|
| Topological Polar Surface Area | 320.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 63.0 |
| Description | Isolated from cinnamon bark (Cinnamomum zeylanicum). Pavetannin B6 is found in herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1610.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,13-bis(3,4-dihydroxyphenyl)-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Xlogp | 3.3 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Biflavonoids and polyflavonoids |
| Molecular Formula | C45H36O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BYSRPHRKESMCPO-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -3.339 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.781 |
| Synonyms | Catechin(2b->7,4b->8)-ent-epicatechin(4a->8)catechin, Pavetannin B6, Cinnamtannin D-1 |
| Compound Name | Pavetannin B6 |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 864.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 864.19 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 864.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.458300142857147 |
| Inchi | InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2 |
| Smiles | C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=CC5=C4C6C(C(O5)(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Biflavonoids and polyflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients