Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15324
- Core Entity Id
- 20200
- Source Entity Count
- 1
- Preferred Name
- Cowagarcinone a
- Name En
- Pubchem Id
- 11489665
- Smiles Canonical
- CC(=CCCC(=CCC1=C2C(=C(C(=C1OC)O)CC=C(C)C)OC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)C)C
- Molecular Formula
- C34H42O6
- Molecular Weight
- 546.7040
- Inchikey
- VIOXRSZWTBNATA-HYARGMPZSA-N
- Inchi
- InChI=1S/C34H42O6/c1-19(2)10-9-11-22(7)14-17-24-28-32(38)29-27(18-26(35)23(30(29)36)15-12-20(3)4)40-33(28)25(16-13-21(5)6)31(37)34(24)39-8/h10,12-14,18,35-37H,9,11,15-17H2,1-8H3/b22-14+
- Isomeric Smiles
- CC(=CCC/C(=C/CC1=C2C(=C(C(=C1OC)O)CC=C(C)C)OC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)/C)C
- Cas Id
- Ob Score
- Mol Logp
- 8.3242
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cowagarcinone A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cowagarcinone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cowagarcinone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cowagarcinone a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021624
Tcmid
4195
Pub Chem
11489665
Tcmbank
TCMBANKIN047581
Etcm Ingredient
Cowagarcinone A
Itcmdb Generated
ITX-INGREDIENT-68427121E743
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C34H42O6/c1-19(2)10-9-11-22(7)14-17-24-28-32(38)29-27(18-26(35)23(30(29)36)15-12-20(3)4)40-33(28)25(16-13-21(5)6)31(37)34(24)39-8/h10,12-14,18,35-37H,9,11,15-17H2,1-8H3/b22-14+
Mol Wt
546.7040000000003
Smiles
CC(=CCCC(=CCC1=C2C(=C(C(=C1OC)O)CC=C(C)C)OC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)C)C
Mol Log P
8.324200000000006
In Ch Ikey
VIOXRSZWTBNATA-HYARGMPZSA-N
Mol2 Path
/TCM_database/2007_3d_all/04195.mol2
Reference
5281
Num Hdonors
3
Drug Likeness
0.175
Num Hacceptors
6
Isomeric Smiles
CC(=CCC/C(=C/CC1=C2C(=C(C(=C1OC)O)CC=C(C)C)OC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)/C)C
Canonical Smiles
CC(=CCCC(=CCC1=C2C(=C(C(=C1OC)O)CC=C(C)C)OC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)C)C
Molecular Weight
546.300
Molecular Weight
546.7 g/mol
Molecular Formula
C34H42O6
Molecular Formula
C34H42O6
Molecular Formula
C34H42O6
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.206
Quantitative Estimate Of Drug Likeness（Qed）
0.174