Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 5Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15329
- Core Entity Id
- 20206
- Source Entity Count
- 1
- Preferred Name
- Cowanol
- Name En
- Pubchem Id
- 101671063
- Smiles Canonical
- CC(=CCCC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)CO)O)O)OC)C)C
- Molecular Formula
- C29H34O7
- Molecular Weight
- 494.5840
- Inchikey
- BXFCPUCGPCDZKT-XXGRXQMWSA-N
- Inchi
- InChI=1S/C29H34O7/c1-16(2)7-6-8-17(3)9-12-20-25-23(14-22(32)29(20)35-5)36-24-13-21(31)19(11-10-18(4)15-30)27(33)26(24)28(25)34/h7,9-10,13-14,30-33H,6,8,11-12,15H2,1-5H3/b17-9+,18-10-
- Isomeric Smiles
- CC(=CCC/C(=C/CC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)C/C=C(/C)\CO)O)O)OC)/C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.7879
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2200
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cowanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cowanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cowanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cowanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-((2E)-3,7-dimethylocta-2,6-dienyl)-3,6,8-trihydroxy-7-((E)-4-hydroxy-3-methylbut-2-enyl)-2-methoxyxanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-((2E)-3,7-dimethylocta-2,6-dienyl)-3,6,8-trihydroxy-7-((E)-4-hydroxy-3-methylbut-2-enyl)-2-methoxyxanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-((2E)-3,7-dimethylocta-2,6-dienyl)-3,6,8-trihydroxy-7-((Z)-4-hydroxy-3-methylbut-2-enyl)-2-methoxyxanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6,8-trihydroxy-7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-2-methoxyxanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
21044-79-1
Role
alias
Source
HERB_v2
Preferred
No
Name
21044-79-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL463408
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL463408
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-((2E)-3,7-dimethylocta-2,6-dienyl)-3,6,8-trihydroxy-7-((E)-4-hydroxy-3-methylbut-2-enyl)-2-methoxyxanthen-9-one1-((2E)-3,7-dimethylocta-2,6-dienyl)-3,6,8-trihydroxy-7-((Z)-4-hydroxy-3-methylbut-2-enyl)-2-methoxyxanthen-9-one1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6,8-trihydroxy-7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-2-methoxyxanthen-9-one21044-79-1CHEMBL463408
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021630
Npass
NPC74766
Tcmid
4201
Pub Chem
10167106310480887
Tcmbank
TCMBANKIN040703
Etcm Ingredient
Cowanol
Itcmdb Generated
ITX-INGREDIENT-2DAE54899702
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H34O7/c1-16(2)7-6-8-17(3)9-12-20-25-23(14-22(32)29(20)35-5)36-24-13-21(31)19(11-10-18(4)15-30)27(33)26(24)28(25)34/h7,9-10,13-14,30-33H,6,8,11-12,15H2,1-5H3/b17-9+,18-10-
Mol Wt
494.5840000000003
Smiles
CC(=CCCC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)CO)O)O)OC)C)C
Mol Log P
5.787900000000008
In Ch Ikey
BXFCPUCGPCDZKT-XXGRXQMWSA-N
Mol2 Path
/TCM_database/2007_3d_all/04201.mol2
Reference
5281
Num Hdonors
4
Drug Likeness
0.22
Num Hacceptors
7
Isomeric Smiles
CC(=CCC/C(=C/CC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)C/C=C(/C)\CO)O)O)OC)/C)C
Canonical Smiles
CC(=CCCC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)CO)O)O)OC)C)C
Herb Alias Names
1-((2E)-3,7-dimethylocta-2,6-dienyl)-3,6,8-trihydroxy-7-((E)-4-hydroxy-3-methylbut-2-enyl)-2-methoxyxanthen-9-one1-((2E)-3,7-dimethylocta-2,6-dienyl)-3,6,8-trihydroxy-7-((Z)-4-hydroxy-3-methylbut-2-enyl)-2-methoxyxanthen-9-one1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6,8-trihydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methoxyxanthen-9-one1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6,8-trihydroxy-7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-2-methoxyxanthen-9-oneCHEMBL46340821044-79-1
Molecular Weight
494.230
Molecular Weight
494.6 g/mol
Molecular Formula
C29H34O7
Molecular Formula
C29H34O7
Molecular Formula
C29H34O7
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.785
Quantitative Estimate Of Drug Likeness（Qed）
0.214