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
- 22493
- Core Entity Id
- 28185
- Source Entity Count
- 1
- Preferred Name
- Isococculidine
- Name En
- Pubchem Id
- 442300
- Smiles Canonical
- COC1CC23C(CCN2CCC4=C3C=C(C=C4)OC)C=C1
- Molecular Formula
- C18H23NO2
- Molecular Weight
- 285.3870
- Inchikey
- FWXCNFQLKQCXQP-ZVZYQTTQSA-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/h3-6,11,14,16H,7-10,12H2,1-2H3/t14-,16-,18-/m0/s1
- Isomeric Smiles
- CO[C@@H]1C[C@@]23[C@H](CCN2CCC4=C3C=C(C=C4)OC)C=C1
- Cas Id
- Ob Score
- Mol Logp
- 2.7434
- 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
Isococculidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isococculidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isococculidine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isococculidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
isococculidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,4aR,13bS)-2,12-dimethoxy-2,4a,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,4aR,13bS)-2,12-dimethoxy-2,4a,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,12-dimethoxy-2,4a,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinoline
Role
alias
Source
TCMBank
Preferred
No
Name
3,15-Dimethoxy-1,2-didehydroerythrinan
Role
alias
Source
HERB_v2
Preferred
No
Name
3,15-Dimethoxy-1,2-didehydroerythrinan
Role
alias
Source
itcmdb_public
Preferred
No
Name
60229-91-6
Role
alias
Source
HERB_v2
Preferred
No
Name
60229-91-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1MR6LL
Role
alias
Source
TCMBank
Preferred
No
Name
C09546
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09546
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5999
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5999
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40975642
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40975642
Role
alias
Source
HERB_v2
Preferred
No
Name
Erythrinan, 1,2-didehydro-3,15-dimethoxy-, (3-beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Erythrinan, 1,2-didehydro-3,15-dimethoxy-, (3-beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106972
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106972
Role
alias
Source
HERB_v2
Preferred
No
Name
isococculidine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,4aR,13bS)-2,12-dimethoxy-2,4a,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinoline2,12-dimethoxy-2,4a,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinoline3,15-Dimethoxy-1,2-didehydroerythrinan60229-91-6AC1MR6LLC09546CHEBI:5999DTXSID40975642Erythrinan, 1,2-didehydro-3,15-dimethoxy-, (3-beta)-Q27106972
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030595
Npass
NPC201280
Tcmid
11334
Sym Map
SMIT16014
Tcm Id
18367229883499
Pub Chem
442300
Tcmbank
TCMBANKIN013343
Etcm Ingredient
Isococculidine
Itcmdb Generated
ITX-INGREDIENT-53A80EDDE46F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
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/h3-6,11,14,16H,7-10,12H2,1-2H3/t14-,16-,18-/m0/s1
Mol Wt
285.387
Smiles
COC1CC23C(CCN2CCC4=C3C=C(C=C4)OC)C=C1
Mol Log P
2.743400000000001
Version
v1,v2
In Ch Ikey
FWXCNFQLKQCXQP-ZVZYQTTQSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.78
Num Hacceptors
3
Isomeric Smiles
CO[C@@H]1C[C@@]23[C@H](CCN2CCC4=C3C=C(C=C4)OC)C=C1
Canonical Smiles
COC1CC23C(CCN2CCC4=C3C=C(C=C4)OC)C=C1
Herb Alias Names
60229-91-6(2R,4aR,13bS)-2,12-dimethoxy-2,4a,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolineErythrinan, 1,2-didehydro-3,15-dimethoxy-, (3-beta)-CHEBI:5999DTXSID409756423,15-Dimethoxy-1,2-didehydroerythrinanC09546Q27106972
Molecular Weight
285.170
Molecular Weight
285.4 g/mol
Molecule Formula
C18H23NO2
Molecular Formula
C18H23NO2
Molecular Formula
C18H23NO2
Molecular Formula
C18H23NO2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.892
Quantitative Estimate Of Drug Likeness（Qed）
0.780