Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19937
- Core Entity Id
- 25339
- Source Entity Count
- 1
- Preferred Name
- Gelsemine
- Name En
- Pubchem Id
- 137795270
- Smiles Canonical
- CN1CC2(C3CC4C5(C2C1C3CO4)C6=CC=CC=C6NC5=O)C=C
- Molecular Formula
- C20H22N2O2
- Molecular Weight
- 322.4080
- Inchikey
- NFYYATWFXNPTRM-QJICHLCESA-N
- Inchi
- InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11-,13+,15+,16+,17-,19-,20-/m0/s1
- Isomeric Smiles
- CN1C[C@]2([C@@H]3C[C@@H]4[C@]5([C@H]2[C@H]1[C@H]3CO4)C6=CC=CC=C6NC5=O)C=C
- Cas Id
- Ob Score
- Mol Logp
- 2.0276
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8050
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gelsemine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gelsemine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gelsemine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gelsemine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Gelsemine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Gelsemine
Role
alias
Source
itcmdb_public
Preferred
No
Name
509-15-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
509-15-9
Role
alias
Source
HERB_v2
Preferred
No
Name
5Y13A78Z72
Role
alias
Source
itcmdb_public
Preferred
No
Name
5Y13A78Z72
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 208-095-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 208-095-2
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 3488
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 3488
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00082347
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00082347
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-21729
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-21729
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-5Y13A78Z72
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-5Y13A78Z72
Role
alias
Source
HERB_v2
Preferred
No
Name
gelsemine free base
Role
alias
Source
HERB_v2
Preferred
No
Name
gelsemine free base
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Gelsemine509-15-95Y13A78Z72EINECS 208-095-2HSDB 3488MFCD00082347NSC-21729UNII-5Y13A78Z72gelsemine free base
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027419
Tcmid
8256
Tcm Id
24690247064144
Pub Chem
1377952705390854
Tcmbank
TCMBANKIN025087
Etcm Ingredient
Gelsemine
Itcmdb Generated
ITX-INGREDIENT-75E8F24DB0E8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11-,13+,15+,16+,17-,19-,20-/m0/s1
Mol Wt
322.4080000000001
Smiles
CN1CC2(C3CC4C5(C2C1C3CO4)C6=CC=CC=C6NC5=O)C=C
Mol Log P
2.0276
In Ch Ikey
NFYYATWFXNPTRM-QJICHLCESA-N
Num Hdonors
1
Drug Likeness
0.805
Num Hacceptors
3
Isomeric Smiles
CN1C[C@]2([C@@H]3C[C@@H]4[C@]5([C@H]2[C@H]1[C@H]3CO4)C6=CC=CC=C6NC5=O)C=C
Canonical Smiles
CN1CC2(C3CC4C5(C2C1C3CO4)C6=CC=CC=C6NC5=O)C=C
Herb Alias Names
509-15-95Y13A78Z72NSC-21729UNII-5Y13A78Z72HSDB 3488gelsemine free base(+)-GelsemineEINECS 208-095-2MFCD00082347
Molecular Weight
322.170
Molecular Weight
322.4 g/mol
Molecular Formula
C20H22N2O2
Molecular Formula
C20H22N2O2
Molecular Formula
C20H22N2O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.760
Quantitative Estimate Of Drug Likeness（Qed）
0.805