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
- 9737
- Core Entity Id
- 13991
- Source Entity Count
- 1
- Preferred Name
- Affinisine
- Name En
- Pubchem Id
- 101286222
- Smiles Canonical
- CC=C1CN2C3CC1C(C2CC4=C3N(C5=CC=CC=C45)C)CO
- Molecular Formula
- C20H24N2O
- Molecular Weight
- 308.4250
- Inchikey
- UVWQYWHKTZABSO-FZGOZLGSSA-N
- Inchi
- InChI=1S/C20H24N2O/c1-3-12-10-22-18-9-15-13-6-4-5-7-17(13)21(2)20(15)19(22)8-14(12)16(18)11-23/h3-7,14,16,18-19,23H,8-11H2,1-2H3/b12-3-/t14-,16?,18-,19-/m0/s1
- Isomeric Smiles
- C/C=C\1/CN2[C@H]3C[C@@H]1C([C@@H]2CC4=C3N(C5=CC=CC=C45)C)CO
- Cas Id
- Ob Score
- Mol Logp
- 3.0344
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8200
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Affinisine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Affinisine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Affinisine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
affinisine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Affinisine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Affinisine
Role
alias
Source
HERB_v2
Preferred
No
Name
2912-11-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
2912-11-0
Role
alias
Source
HERB_v2
Preferred
No
Name
C09022
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09022
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2503
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2503
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7848
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7848
Role
alias
Source
HERB_v2
Preferred
No
Name
Q15634128
Role
alias
Source
HERB_v2
Preferred
No
Name
Q15634128
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,12S,14R,15E)-15-ethylidene-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,12S,14R,15E)-15-ethylidene-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Affinisine2912-11-0C09022CHEBI:2503FS-7848Q15634128[(1S,12S,14R,15E)-15-ethylidene-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014774
Tcmid
669
Pub Chem
1012862226325075
Tcmbank
TCMBANKIN002267
Etcm Ingredient
Affinisine
Itcmdb Generated
ITX-INGREDIENT-044363E35580
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H24N2O/c1-3-12-10-22-18-9-15-13-6-4-5-7-17(13)21(2)20(15)19(22)8-14(12)16(18)11-23/h3-7,14,16,18-19,23H,8-11H2,1-2H3/b12-3-/t14-,16?,18-,19-/m0/s1
Mol Wt
308.4250000000001
Smiles
CC=C1CN2C3CC1C(C2CC4=C3N(C5=CC=CC=C45)C)CO
Mol Log P
3.034400000000002
In Ch Ikey
UVWQYWHKTZABSO-FZGOZLGSSA-N
Num Hdonors
1
Drug Likeness
0.82
Num Hacceptors
3
Isomeric Smiles
C/C=C\1/CN2[C@H]3C[C@@H]1C([C@@H]2CC4=C3N(C5=CC=CC=C45)C)CO
Canonical Smiles
CC=C1CN2C3CC1C(C2CC4=C3N(C5=CC=CC=C45)C)CO
Herb Alias Names
(+)-Affinisine2912-11-0[(1S,12S,14R,15E)-15-ethylidene-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanolC09022CHEBI:2503FS-7848Q15634128
Molecular Weight
308.190
Molecular Weight
308.4 g/mol
Molecular Formula
C20H24N2O
Molecular Formula
C20H24N2O
Molecular Formula
C20H24N2O
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.957
Quantitative Estimate Of Drug Likeness（Qed）
0.820