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
- 29951
- Core Entity Id
- 36475
- Source Entity Count
- 1
- Preferred Name
- Pieceid-2''-o-coumarate
- Name En
- Pubchem Id
- 14731035
- Smiles Canonical
- C1=CC(=CC=C1C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)COC(=O)C=CC4=CC=C(C=C4)O)O)O)O)O)O
- Molecular Formula
- C29H28O10
- Molecular Weight
- 536.5330
- Inchikey
- RYCZLEHSEALCKD-FFQMYOOBSA-N
- Inchi
- InChI=1S/C29H28O10/c30-20-8-3-17(4-9-20)1-2-19-13-22(32)15-23(14-19)38-29-28(36)27(35)26(34)24(39-29)16-37-25(33)12-7-18-5-10-21(31)11-6-18/h1-15,24,26-32,34-36H,16H2/b2-1+,12-7+/t24-,26-,27+,28-,29+/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.4168
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pieceid-2''-o-coumarate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pieceid-2''-o-coumarate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pieceid-2''-o-coumarate
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039908
Tcmid
17338
Pub Chem
14731035
Tcmbank
TCMBANKIN042859
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H28O10/c30-20-8-3-17(4-9-20)1-2-19-13-22(32)15-23(14-19)38-29-28(36)27(35)26(34)24(39-29)16-37-25(33)12-7-18-5-10-21(31)11-6-18/h1-15,24,26-32,34-36H,16H2/b2-1+,12-7+/t24-,26-,27+,28-,29+/m1/s1
Mol Wt
536.5330000000004
Smiles
C1=CC(=CC=C1C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)COC(=O)C=CC4=CC=C(C=C4)O)O)O)O)O)O
Mol Log P
2.416800000000005
In Ch Ikey
RYCZLEHSEALCKD-FFQMYOOBSA-N
Mol2 Path
/TCM_database/2007_3d_all/17352.mol2
Reference
3452
Num Hdonors
6
Drug Likeness
0.143
Num Hacceptors
10
Isomeric Smiles
C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O)O)O
Canonical Smiles
C1=CC(=CC=C1C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)COC(=O)C=CC4=CC=C(C=C4)O)O)O)O)O)O
Molecular Weight
536.5 g/mol
Molecular Formula
C29H28O10
Molecular Formula
C29H28O10
Num Rotatable Bonds
8