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
- 14950
- Core Entity Id
- 19782
- Source Entity Count
- 1
- Preferred Name
- Cocculine
- Name En
- Pubchem Id
- 21769966
- Smiles Canonical
- COC1CC=C2CCN3C2(C1)C4=C(CC3)C=CC(=C4)O
- Molecular Formula
- C17H21NO2
- Molecular Weight
- 271.3600
- Inchikey
- HJMBLPWMTXSDPK-RDJZCZTQSA-N
- Inchi
- InChI=1S/C17H21NO2/c1-20-15-5-3-13-7-9-18-8-6-12-2-4-14(19)10-16(12)17(13,18)11-15/h2-4,10,15,19H,5-9,11H2,1H3/t15-,17-/m0/s1
- Isomeric Smiles
- CO[C@H]1CC=C2CCN3[C@]2(C1)C4=C(CC3)C=CC(=C4)O
- Cas Id
- 27675-39-4
- Ob Score
- Mol Logp
- 2.5845
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cocculine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cocculine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cocculine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cocculine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,13bS)-2-methoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-12-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,13bS)-2-methoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-12-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3I(2))-1,6-Didehydro-3-methoxyerythrinan-15-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3I(2))-1,6-Didehydro-3-methoxyerythrinan-15-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
27675-39-4
Role
alias
Source
HERB_v2
Preferred
No
Name
27675-39-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-hydroxy-3,7-dimethoxy-17-methylmorphin-7-en- 6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-hydroxy-3,7-dimethoxy-17-methylmorphin-7-en- 6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901259592
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901259592
Role
alias
Source
HERB_v2
Preferred
No
Name
Erythrinan-15-ol, 1,6-didehydro-3-methoxy-, (3.beta.)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Erythrinan-15-ol, 1,6-didehydro-3-methoxy-, (3.beta.)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27288380
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27288380
Role
alias
Source
HERB_v2
Preferred
No
Name
S04A852S5I
Role
alias
Source
HERB_v2
Preferred
No
Name
S04A852S5I
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-S04A852S5I
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-S04A852S5I
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,13bS)-2-methoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-12-ol(3I(2))-1,6-Didehydro-3-methoxyerythrinan-15-ol27675-39-44-hydroxy-3,7-dimethoxy-17-methylmorphin-7-en- 6-oneDTXSID901259592Erythrinan-15-ol, 1,6-didehydro-3-methoxy-, (3.beta.)-Q27288380S04A852S5IUNII-S04A852S5I
Cross References
Trusted external identifiers retained for this final record.
Cas
27675-39-4
Herb
HBIN021192
Npass
NPC175558
Tcmid
3863
Tcm Id
245815552
Pub Chem
21769966
Tcmbank
TCMBANKIN014163
Etcm Ingredient
Cocculine
Itcmdb Generated
ITX-INGREDIENT-9389CC272CA7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H21NO2/c1-20-15-5-3-13-7-9-18-8-6-12-2-4-14(19)10-16(12)17(13,18)11-15/h2-4,10,15,19H,5-9,11H2,1H3/t15-,17-/m0/s1
Mol Wt
271.36
Cas Id
27675-39-4
Smiles
COC1CC=C2CCN3C2(C1)C4=C(CC3)C=CC(=C4)O
Mol Log P
2.584500000000002
In Ch Ikey
HJMBLPWMTXSDPK-RDJZCZTQSA-N
Num Hdonors
1
Drug Likeness
0.797
Num Hacceptors
3
Isomeric Smiles
CO[C@H]1CC=C2CCN3[C@]2(C1)C4=C(CC3)C=CC(=C4)O
Canonical Smiles
COC1CC=C2CCN3C2(C1)C4=C(CC3)C=CC(=C4)O
Herb Alias Names
27675-39-4S04A852S5I(2S,13bS)-2-methoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-12-olUNII-S04A852S5IDTXSID901259592Erythrinan-15-ol, 1,6-didehydro-3-methoxy-, (3.beta.)-(3I(2))-1,6-Didehydro-3-methoxyerythrinan-15-olQ272883804-hydroxy-3,7-dimethoxy-17-methylmorphin-7-en- 6-one
Molecular Weight
271.160
Molecular Weight
271.35
Molecular Formula
C17H21NO2
Molecular Formula
C17H21NO2
Molecular Formula
C17H21NO2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.918
Quantitative Estimate Of Drug Likeness（Qed）
0.796