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
- 30118
- Core Entity Id
- 36662
- Source Entity Count
- 1
- Preferred Name
- Piscisoflavone a
- Name En
- Pubchem Id
- 5481230
- Smiles Canonical
- CC(=CCC1=C(C(=CC(=C1O)OC)C2=COC3=C(C2=O)C=CC(=C3)O)O)C
- Molecular Formula
- C21H20O6
- Molecular Weight
- 368.3850
- Inchikey
- SQUYMJWQUIVZPN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H20O6/c1-11(2)4-6-14-20(24)15(9-18(26-3)21(14)25)16-10-27-17-8-12(22)5-7-13(17)19(16)23/h4-5,7-10,22,24-25H,6H2,1-3H3
- Isomeric Smiles
- CC(=CCC1=C(C(=CC(=C1O)OC)C2=COC3=C(C2=O)C=CC(=C3)O)O)C
- Cas Id
- 141968-01-6
- Ob Score
- Mol Logp
- 4.0941
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Piscisoflavone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Piscisoflavone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
piscisoflavone a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Cas
141968-01-6
Herb
HBIN040130
Npass
NPC109426
Tcmid
17467
Tcm Id
1588
Pub Chem
5481230
Tcmbank
TCMBANKIN045185
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H20O6/c1-11(2)4-6-14-20(24)15(9-18(26-3)21(14)25)16-10-27-17-8-12(22)5-7-13(17)19(16)23/h4-5,7-10,22,24-25H,6H2,1-3H3
Mol Wt
368.385
Cas Id
141968-01-6
Smiles
CC(=CCC1=C(C(=CC(=C1O)OC)C2=COC3=C(C2=O)C=CC(=C3)O)O)C
Mol Log P
4.094100000000003
In Ch Ikey
SQUYMJWQUIVZPN-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/17481.mol2
Reference
3629
Num Hdonors
3
Drug Likeness
0.6
Num Hacceptors
6
Isomeric Smiles
CC(=CCC1=C(C(=CC(=C1O)OC)C2=COC3=C(C2=O)C=CC(=C3)O)O)C
Canonical Smiles
CC(=CCC1=C(C(=CC(=C1O)OC)C2=COC3=C(C2=O)C=CC(=C3)O)O)C
Molecular Weight
368.38
Molecular Formula
C21H20O6
Molecular Formula
C21H20O6
Num Rotatable Bonds
4