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
- 38590
- Core Entity Id
- 66135
- Source Entity Count
- 1
- Preferred Name
- 14-hydroxygelsedine
- Name En
- Pubchem Id
- 126023
- Smiles Canonical
- CCC1C2C3COC(C2O)C4(CC3N1)C5=CC=CC=C5N(C4=O)OC
- Molecular Formula
- C19H24N2O4
- Molecular Weight
- 344.4110
- Inchikey
- VUCHHGHARFHJBQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H24N2O4/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/h4-7,10,12-13,15-17,20,22H,3,8-9H2,1-2H3
- Isomeric Smiles
- CCC1C2C3COC(C2O)C4(CC3N1)C5=CC=CC=C5N(C4=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 0.9786
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
14-Hydroxygelsedine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
14-hydroxygelsedine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
14-hydroxygelsedine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
14-hydroxygelsedine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
100482-87-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
100482-87-9
Role
alias
Source
HERB_v2
Preferred
No
Name
14-hydroxy-gelsedine
Role
alias
Source
itcmdb_public
Preferred
No
Name
14-hydroxy-gelsedine
Role
alias
Source
HERB_v2
Preferred
No
Name
14beta-Hydroxygelsedine
Role
alias
Source
HERB_v2
Preferred
No
Name
14beta-Hydroxygelsedine
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-ethyl-11-hydroxy-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-ethyl-11-hydroxy-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
96681-54-8
Role
alias
Source
HERB_v2
Preferred
No
Name
96681-54-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gelsedine, 14-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Gelsedine, 14-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spiro(3H-indole-3,7'(6'H)-(3,6)methano(1H)oxepino(4,3-b)pyrrol)-2(1H)-one, 2'-ethyl-2',3',3'a,4',8',8'a-hexahydro-9'-hydroxy-1-methoxy-, (2'R,3S,3'S,3'aS,6'S,8'aS,9'R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spiro(3H-indole-3,7'(6'H)-(3,6)methano(1H)oxepino(4,3-b)pyrrol)-2(1H)-one, 2'-ethyl-2',3',3'a,4',8',8'a-hexahydro-9'-hydroxy-1-methoxy-, (2'R,3S,3'S,3'aS,6'S,8'aS,9'R)-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
100482-87-914-hydroxy-gelsedine14beta-Hydroxygelsedine6-ethyl-11-hydroxy-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-one96681-54-8Gelsedine, 14-hydroxy-Spiro(3H-indole-3,7'(6'H)-(3,6)methano(1H)oxepino(4,3-b)pyrrol)-2(1H)-one, 2'-ethyl-2',3',3'a,4',8',8'a-hexahydro-9'-hydroxy-1-methoxy-, (2'R,3S,3'S,3'aS,6'S,8'aS,9'R)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001497
Npass
NPC216436
Tcmid
10135
Pub Chem
126023
Tcmbank
TCMBANKIN021010
Etcm Ingredient
14-Hydroxygelsedine
Itcmdb Generated
ITX-INGREDIENT-669FD3379F41
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H24N2O4/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/h4-7,10,12-13,15-17,20,22H,3,8-9H2,1-2H3
Mol Wt
344.4110000000001
Smiles
CCC1C2C3COC(C2O)C4(CC3N1)C5=CC=CC=C5N(C4=O)OC
Mol Log P
0.9785999999999994
In Ch Ikey
VUCHHGHARFHJBQ-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.837
Num Hacceptors
5
Isomeric Smiles
CCC1C2C3COC(C2O)C4(CC3N1)C5=CC=CC=C5N(C4=O)OC
Canonical Smiles
CCC1C2C3COC(C2O)C4(CC3N1)C5=CC=CC=C5N(C4=O)OC
Herb Alias Names
14beta-Hydroxygelsedine14-hydroxy-gelsedine100482-87-996681-54-86-ethyl-11-hydroxy-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-oneSpiro(3H-indole-3,7'(6'H)-(3,6)methano(1H)oxepino(4,3-b)pyrrol)-2(1H)-one, 2'-ethyl-2',3',3'a,4',8',8'a-hexahydro-9'-hydroxy-1-methoxy-, (2'R,3S,3'S,3'aS,6'S,8'aS,9'R)-6-ethyl-11-hydroxy-1'-methoxyspiro(10-oxa-5-azatricyclo(5.3.1.04,8)undecane-2,3'-indole)-2'-oneGelsedine, 14-hydroxy-14.beta.-Hydroxygelsedine
Molecular Weight
344.170
Molecular Weight
344.4 g/mol
Molecular Formula
C19H24N2O4
Molecular Formula
C19H24N2O4
Molecular Formula
C19H24N2O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.912
Quantitative Estimate Of Drug Likeness（Qed）
0.837