Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30637
- Core Entity Id
- 37235
- Source Entity Count
- 1
- Preferred Name
- Proanthocyanidin a6
- Name En
- Pubchem Id
- 45359583
- Smiles Canonical
- C1C(C(OC2=CC3=C(C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)C(=C21)O)C7=CC(=C(C=C7)O)O)O
- Molecular Formula
- C30H24O12
- Molecular Weight
- 576.5100
- Inchikey
- BEPYKTSNKZMROV-FEEPWOQDSA-N
- Inchi
- InChI=1S/C30H24O12/c31-13-7-19(36)24-22(8-13)41-30(12-2-4-16(33)18(35)6-12)29(39)26(24)25-23(42-30)10-21-14(27(25)38)9-20(37)28(40-21)11-1-3-15(32)17(34)5-11/h1-8,10,20,26,28-29,31-39H,9H2/t20-,26-,28-,29-,30+/m1/s1
- Isomeric Smiles
- C1[C@H]([C@H](OC2=CC3=C([C@@H]4[C@H]([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)C(=C21)O)C7=CC(=C(C=C7)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.7935
- Num H Donors
- 9
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.1580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Proanthocyanidin a6
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Proanthocyanidin a6
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
proanthocyanidin a6
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040745
Npass
NPC304898
Tcmid
17854
Pub Chem
45359583
Tcmbank
TCMBANKIN043579
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H24O12/c31-13-7-19(36)24-22(8-13)41-30(12-2-4-16(33)18(35)6-12)29(39)26(24)25-23(42-30)10-21-14(27(25)38)9-20(37)28(40-21)11-1-3-15(32)17(34)5-11/h1-8,10,20,26,28-29,31-39H,9H2/t20-,26-,28-,29-,30+/m1/s1
Mol Wt
576.5100000000004
Smiles
C1C(C(OC2=CC3=C(C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)C(=C21)O)C7=CC(=C(C=C7)O)O)O
Mol Log P
2.793500000000004
In Ch Ikey
BEPYKTSNKZMROV-FEEPWOQDSA-N
Mol2 Path
/TCM_database/2007_3d_all/17868.mol2
Reference
3523
Num Hdonors
9
Drug Likeness
0.158
Num Hacceptors
12
Isomeric Smiles
C1[C@H]([C@H](OC2=CC3=C([C@@H]4[C@H]([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)C(=C21)O)C7=CC(=C(C=C7)O)O)O
Canonical Smiles
C1C(C(OC2=CC3=C(C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)C(=C21)O)C7=CC(=C(C=C7)O)O)O
Molecular Weight
576.5 g/mol
Molecular Formula
C30H24O12
Molecular Formula
C30H24O12
Num Rotatable Bonds
2