IngredientID 5404
3t-o-arabinopyranosyl-ent-epicatechin-(2alpha→7,4alpha→8)-catechin
C35H32O16
Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5404
- Core Entity Id
- 9197
- Source Entity Count
- 1
- Preferred Name
- 3t-o-arabinopyranosyl-ent-epicatechin-(2alpha→7,4alpha→8)-catechin
- Name En
- Pubchem Id
- 102594772
- Smiles Canonical
- C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)OC7C(C(C(CO7)O)O)O)O)C8=CC(=C(C=C8)O)O)O
- Molecular Formula
- C35H32O16
- Molecular Weight
- 708.6250
- Inchikey
- SFVJFSIQKBXNPZ-GTOJTSKGSA-N
- Inchi
- InChI=1S/C35H32O16/c36-14-7-21(42)26-24(8-14)50-35(13-2-4-17(38)20(41)6-13)33(49-34-30(46)29(45)23(44)11-47-34)28(26)27-25(51-35)10-18(39)15-9-22(43)31(48-32(15)27)12-1-3-16(37)19(40)5-12/h1-8,10,22-23,28-31,33-34,36-46H,9,11H2/t22-,23-,28-,29-,30+,31+,33?,34-,35+/m0/s1
- Isomeric Smiles
- C1[C@@H]([C@H](OC2=C1C(=CC3=C2[C@H]4C([C@@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)C8=CC(=C(C=C8)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.2568
- Num H Donors
- 11
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.1330
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3t-o-arabinopyranosyl-ent-epicatechin-(2alpha→7,4alpha→8)-catechin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3t-o-arabinopyranosyl-ent-epicatechin-(2alpha→7,4alpha→8)-catechin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009746
Tcmid
1564
Pub Chem
102594772
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H32O16/c36-14-7-21(42)26-24(8-14)50-35(13-2-4-17(38)20(41)6-13)33(49-34-30(46)29(45)23(44)11-47-34)28(26)27-25(51-35)10-18(39)15-9-22(43)31(48-32(15)27)12-1-3-16(37)19(40)5-12/h1-8,10,22-23,28-31,33-34,36-46H,9,11H2/t22-,23-,28-,29-,30+,31+,33?,34-,35+/m0/s1
Mol Wt
708.6250000000006
Mol Log P
1.256800000000004
In Ch Ikey
SFVJFSIQKBXNPZ-GTOJTSKGSA-N
Num Hdonors
11
Drug Likeness
0.133
Num Hacceptors
16
Isomeric Smiles
C1[C@@H]([C@H](OC2=C1C(=CC3=C2[C@H]4C([C@@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)C8=CC(=C(C=C8)O)O)O
Canonical Smiles
C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)OC7C(C(C(CO7)O)O)O)O)C8=CC(=C(C=C8)O)O)O
Molecular Formula
C35H32O16
Num Rotatable Bonds
4