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
- 21678
- Core Entity Id
- 27280
- Source Entity Count
- 1
- Preferred Name
- Humantenidine
- Name En
- Pubchem Id
- 102233650
- Smiles Canonical
- CCC1=NC2CC3(C4C(C1C2CO4)O)C5=CC=CC=C5N(C3=O)OC
- Molecular Formula
- C19H22N2O4
- Molecular Weight
- 342.3950
- Inchikey
- FLDAHLDTMBMPJD-HCWKNHCHSA-N
- Inchi
- InChI=1S/C19H22N2O4/c1-3-12-15-10-9-25-17(16(15)22)19(8-13(10)20-12)11-6-4-5-7-14(11)21(24-2)18(19)23/h4-7,10,13,15-17,22H,3,8-9H2,1-2H3/t10-,13+,15-,16-,17-,19+/m1/s1
- Isomeric Smiles
- CCC1=N[C@H]2C[C@@]3([C@H]4[C@@H]([C@@H]1[C@@H]2CO4)O)C5=CC=CC=C5N(C3=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.4614
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Humantenidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Humantenidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Humantenidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
humantenidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
114027-39-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
114027-39-3
Role
alias
Source
HERB_v2
Preferred
No
Name
14-hydroxygelsenicine
Role
alias
Source
itcmdb_public
Preferred
No
Name
14-hydroxygelsenicine
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760451
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760451
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL496074
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL496074
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-64300
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-64300
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501314738
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501314738
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N4032
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N4032
Role
alias
Source
itcmdb_public
Preferred
No
Name
MS-25241
Role
alias
Source
itcmdb_public
Preferred
No
Name
MS-25241
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiro[3H-indole-3,7'(6'H)-[3,6]methano[3H]oxepino[4,3-b]pyrrol]-2(1H)-one, 2'-ethyl-3'a,4',8',8'a-tetrahydro-9'-hydroxy-1-methoxy-, (3S,3'R,3'aS,6'S,8'aS,9'R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiro[3H-indole-3,7'(6'H)-[3,6]methano[3H]oxepino[4,3-b]pyrrol]-2(1H)-one, 2'-ethyl-3'a,4',8',8'a-tetrahydro-9'-hydroxy-1-methoxy-, (3S,3'R,3'aS,6'S,8'aS,9'R)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
114027-39-314-hydroxygelsenicineAKOS040760451CHEMBL496074DA-64300DTXSID501314738HY-N4032MS-25241Spiro[3H-indole-3,7'(6'H)-[3,6]methano[3H]oxepino[4,3-b]pyrrol]-2(1H)-one, 2'-ethyl-3'a,4',8',8'a-tetrahydro-9'-hydroxy-1-methoxy-, (3S,3'R,3'aS,6'S,8'aS,9'R)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029593
Tcmid
9657
Pub Chem
10223365014217347
Tcmbank
TCMBANKIN016008
Etcm Ingredient
Humantenidine
Itcmdb Generated
ITX-INGREDIENT-CF787BFDE4FF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H22N2O4/c1-3-12-15-10-9-25-17(16(15)22)19(8-13(10)20-12)11-6-4-5-7-14(11)21(24-2)18(19)23/h4-7,10,13,15-17,22H,3,8-9H2,1-2H3/t10-,13+,15-,16-,17-,19+/m1/s1
Mol Wt
342.3950000000001
Smiles
CCC1=NC2CC3(C4C(C1C2CO4)O)C5=CC=CC=C5N(C3=O)OC
Mol Log P
1.4614
In Ch Ikey
FLDAHLDTMBMPJD-HCWKNHCHSA-N
Num Hdonors
1
Drug Likeness
0.883
Num Hacceptors
5
Isomeric Smiles
CCC1=N[C@H]2C[C@@]3([C@H]4[C@@H]([C@@H]1[C@@H]2CO4)O)C5=CC=CC=C5N(C3=O)OC
Canonical Smiles
CCC1=NC2CC3(C4C(C1C2CO4)O)C5=CC=CC=C5N(C3=O)OC
Herb Alias Names
14-hydroxygelsenicine114027-39-3Spiro[3H-indole-3,7'(6'H)-[3,6]methano[3H]oxepino[4,3-b]pyrrol]-2(1H)-one, 2'-ethyl-3'a,4',8',8'a-tetrahydro-9'-hydroxy-1-methoxy-, (3S,3'R,3'aS,6'S,8'aS,9'R)-CHEMBL496074DTXSID501314738HY-N4032AKOS040760451DA-64300MS-25241
Molecular Weight
342.160
Molecular Weight
342.4 g/mol
Molecular Formula
C19H22N2O4
Molecular Formula
C19H22N2O4
Molecular Formula
C19H22N2O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.786
Quantitative Estimate Of Drug Likeness（Qed）
0.883