Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14949
- Core Entity Id
- 19781
- Source Entity Count
- 1
- Preferred Name
- Cocculidine
- Name En
- Pubchem Id
- 72945082
- Smiles Canonical
- COC1CC=C2CCN3C2(C1)C4=C(CC3)C=CC(=C4)OC
- Molecular Formula
- C18H23NO2
- Molecular Weight
- 285.3870
- Inchikey
- ZJIQUKCYEXAGJX-WMZOPIPTSA-N
- Inchi
- InChI=1S/C18H23NO2/c1-20-15-5-3-13-7-9-19-10-8-14-4-6-16(21-2)12-18(14,19)17(13)11-15/h3-5,11,16H,6-10,12H2,1-2H3/t16-,18-/m0/s1
- Isomeric Smiles
- CO[C@H]1CC=C2CCN3[C@]2(C1)C4=C(CC3)C=CC(=C4)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.8875
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cocculidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cocculidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cocculidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cocculidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,13bS)-2,12-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo(7a,1-a)isoquinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,13bS)-2,12-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
27675-40-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
27675-40-7
Role
alias
Source
HERB_v2
Preferred
No
Name
64996-74-3
Role
alias
Source
HERB_v2
Preferred
No
Name
64996-74-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cocculitine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cocculitine
Role
alias
Source
HERB_v2
Preferred
No
Name
Erythrinan, 1,6-didehydro-3,15-dimethoxy-, (3beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Erythrinan, 1,6-didehydro-3,15-dimethoxy-, (3beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,13bS)-2,12-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo(7a,1-a)isoquinoline(2S,13bS)-2,12-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinoline27675-40-764996-74-3CocculitineErythrinan, 1,6-didehydro-3,15-dimethoxy-, (3beta)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021191
Npass
NPC82157
Tcmid
3862
Pub Chem
72945082
Tcmbank
TCMBANKIN022910
Etcm Ingredient
Cocculidine
Itcmdb Generated
ITX-INGREDIENT-BDAA395FC2BE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H23NO2/c1-20-15-5-3-13-7-9-19-10-8-14-4-6-16(21-2)12-18(14,19)17(13)11-15/h3-5,11,16H,6-10,12H2,1-2H3/t16-,18-/m0/s1
Mol Wt
285.387
Smiles
COC1CC=C2CCN3C2(C1)C4=C(CC3)C=CC(=C4)OC
Mol Log P
2.887500000000001
In Ch Ikey
ZJIQUKCYEXAGJX-WMZOPIPTSA-N
Num Hdonors
0
Drug Likeness
0.78
Num Hacceptors
3
Isomeric Smiles
CO[C@H]1CC=C2CCN3[C@]2(C1)C4=C(CC3)C=CC(=C4)OC
Canonical Smiles
COC1CC=C2CCN3C2(C1)C4=C(CC3)C=CC(=C4)OC
Herb Alias Names
Cocculitine27675-40-7Erythrinan, 1,6-didehydro-3,15-dimethoxy-, (3beta)-(2S,13bS)-2,12-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo(7a,1-a)isoquinoline(2S,13bS)-2,12-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinoline64996-74-3
Molecular Weight
285.170
Molecular Weight
285.4 g/mol
Molecular Formula
C18H23NO2
Molecular Formula
C18H23NO2
Molecular Formula
C18H23NO2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.932
Quantitative Estimate Of Drug Likeness（Qed）
0.780