Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14954
- Core Entity Id
- 19786
- Source Entity Count
- 1
- Preferred Name
- Cochinchinenin
- Name En
- Pubchem Id
- 5315988
- Smiles Canonical
- COC1=C(C=CC(=C1)O)CCC(C2=CC=C(C=C2)O)C3=C(C=C(C(=C3)CCC(=O)C4=CC=C(C=C4)O)O)O
- Molecular Formula
- C31H30O7
- Molecular Weight
- 514.5740
- Inchikey
- SFIYEXDIBBOYMW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C31H30O7/c1-38-31-17-25(34)13-6-21(31)7-14-26(19-2-9-23(32)10-3-19)27-16-22(29(36)18-30(27)37)8-15-28(35)20-4-11-24(33)12-5-20/h2-6,9-13,16-18,26,32-34,36-37H,7-8,14-15H2,1H3
- Isomeric Smiles
- COC1=C(C=CC(=C1)O)CCC(C2=CC=C(C=C2)O)C3=C(C=C(C(=C3)CCC(=O)C4=CC=C(C=C4)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.8034
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1690
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cochinchinenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cochinchinenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cochinchinenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cochinchinenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-(2,4-Dihydroxy-5-(3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl)phenyl)-1-(4-hydroxyphenyl)propan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[2,4-dihydroxy-5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]phenyl]-1-(4-hydroxyphenyl)propan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
400603-95-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
400603-95-4
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS016010171
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS016010171
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60415696
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60415696
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-(2,4-Dihydroxy-5-(3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl)phenyl)-1-(4-hydroxyphenyl)propan-1-one3-[2,4-dihydroxy-5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]phenyl]-1-(4-hydroxyphenyl)propan-1-one400603-95-4AKOS016010171DTXSID60415696
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021196
Npass
NPC186318
Tcmid
3867
Pub Chem
5315988
Tcmbank
TCMBANKIN012072
Etcm Ingredient
Cochinchinenin
Itcmdb Generated
ITX-INGREDIENT-7681EF816C00
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H30O7/c1-38-31-17-25(34)13-6-21(31)7-14-26(19-2-9-23(32)10-3-19)27-16-22(29(36)18-30(27)37)8-15-28(35)20-4-11-24(33)12-5-20/h2-6,9-13,16-18,26,32-34,36-37H,7-8,14-15H2,1H3
Mol Wt
514.5740000000003
Smiles
COC1=C(C=CC(=C1)O)CCC(C2=CC=C(C=C2)O)C3=C(C=C(C(=C3)CCC(=O)C4=CC=C(C=C4)O)O)O
Mol Log P
5.803400000000009
In Ch Ikey
SFIYEXDIBBOYMW-UHFFFAOYSA-N
Num Hdonors
5
Drug Likeness
0.169
Num Hacceptors
7
Isomeric Smiles
COC1=C(C=CC(=C1)O)CCC(C2=CC=C(C=C2)O)C3=C(C=C(C(=C3)CCC(=O)C4=CC=C(C=C4)O)O)O
Canonical Smiles
COC1=C(C=CC(=C1)O)CCC(C2=CC=C(C=C2)O)C3=C(C=C(C(=C3)CCC(=O)C4=CC=C(C=C4)O)O)O
Herb Alias Names
400603-95-43-(2,4-Dihydroxy-5-(3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl)phenyl)-1-(4-hydroxyphenyl)propan-1-one3-[2,4-dihydroxy-5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]phenyl]-1-(4-hydroxyphenyl)propan-1-one3-(2,4-Dihydroxy-5-(3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)-propyl)phenyl)-1-(4-hydroxyphenyl)propan-1-oneDTXSID60415696AKOS016010171
Molecular Weight
514.200
Molecular Weight
514.6 g/mol
Molecular Formula
C31H30O7
Molecular Formula
C31H30O7
Molecular Formula
C31H30O7
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.943
Quantitative Estimate Of Drug Likeness（Qed）
0.169