Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 6Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14957
- Core Entity Id
- 19789
- Source Entity Count
- 1
- Preferred Name
- Cochinchinone a
- Name En
- Pubchem Id
- 11633740
- Smiles Canonical
- CC(=CCCC(=CCC1=C2C(=C(C(=C1O)CC=C(C)C)O)C(=O)C3=C(O2)C=CC(=C3)O)C)C
- Molecular Formula
- C28H32O5
- Molecular Weight
- 448.5590
- Inchikey
- ZHJQVNDLFGICFY-VCHYOVAHSA-N
- Inchi
- InChI=1S/C28H32O5/c1-16(2)7-6-8-18(5)10-13-21-25(30)20(12-9-17(3)4)26(31)24-27(32)22-15-19(29)11-14-23(22)33-28(21)24/h7,9-11,14-15,29-31H,6,8,12-13H2,1-5H3/b18-10+
- Isomeric Smiles
- CC(=CCC/C(=C/CC1=C2C(=C(C(=C1O)CC=C(C)C)O)C(=O)C3=C(O2)C=CC(=C3)O)/C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.8069
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cochinchinone A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cochinchinone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cochinchinone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cochinchinone a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3,7-trihydroxy-2-(3-methyl-2-butenyl)-4-(3,7-dimethyl-2,6-octadienyl)xanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,7-trihydroxy-2-(3-methyl-2-butenyl)-4-(3,7-dimethyl-2,6-octadienyl)xanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1,3,7-trihydroxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1,3,7-trihydroxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,7-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,7-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50346335
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50346335
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:65646
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:65646
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1782241
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1782241
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00488495-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00488495-01
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3,7-trihydroxy-2-(3-methyl-2-butenyl)-4-(3,7-dimethyl-2,6-octadienyl)xanthone4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1,3,7-trihydroxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,7-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-oneBDBM50346335CHEBI:65646CHEMBL1782241NCGC00488495-01
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021199
Npass
NPC223988
Tcmid
3870
Pub Chem
11633740
Tcmbank
TCMBANKIN049639
Etcm Ingredient
Cochinchinone A
Itcmdb Generated
ITX-INGREDIENT-F946436BDC3B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H32O5/c1-16(2)7-6-8-18(5)10-13-21-25(30)20(12-9-17(3)4)26(31)24-27(32)22-15-19(29)11-14-23(22)33-28(21)24/h7,9-11,14-15,29-31H,6,8,12-13H2,1-5H3/b18-10+
Mol Wt
448.5590000000002
Smiles
CC(=CCCC(=CCC1=C2C(=C(C(=C1O)CC=C(C)C)O)C(=O)C3=C(O2)C=CC(=C3)O)C)C
Mol Log P
6.806900000000007
In Ch Ikey
ZHJQVNDLFGICFY-VCHYOVAHSA-N
Mol2 Path
/TCM_database/2007_3d_all/03870.mol2
Reference
4423
Num Hdonors
3
Drug Likeness
0.273
Num Hacceptors
5
Isomeric Smiles
CC(=CCC/C(=C/CC1=C2C(=C(C(=C1O)CC=C(C)C)O)C(=O)C3=C(O2)C=CC(=C3)O)/C)C
Canonical Smiles
CC(=CCCC(=CCC1=C2C(=C(C(=C1O)CC=C(C)C)O)C(=O)C3=C(O2)C=CC(=C3)O)C)C
Herb Alias Names
CHEBI:65646CHEMBL17822414-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,7-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one1,3,7-trihydroxy-2-(3-methyl-2-butenyl)-4-(3,7-dimethyl-2,6-octadienyl)xanthone4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1,3,7-trihydroxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one4-((2E)-3,7-dimethylocta-2,6-dien-1-yl)-1,3,7-trihydroxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one4-((2E)-3,7-dimethylocta-2,6-dienyl)-1,3,7-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-oneBDBM50346335NCGC00488495-01
Molecular Weight
448.220
Molecular Weight
448.5 g/mol
Molecular Formula
C28H32O5
Molecular Formula
C28H32O5
Molecular Formula
C28H32O5
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.067
Quantitative Estimate Of Drug Likeness（Qed）
0.273