Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 5Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19676
- Core Entity Id
- 25052
- Source Entity Count
- 1
- Preferred Name
- Gambirine
- Name En
- Pubchem Id
- 3036945
- Smiles Canonical
- CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=C3C(=CC=C4)O
- Molecular Formula
- C22H28N2O4
- Molecular Weight
- 384.4760
- Inchikey
- IIRZCWUQUBSIPF-ZZTFNPIZSA-N
- Inchi
- InChI=1S/C22H28N2O4/c1-4-13-11-24-9-8-14-20-17(6-5-7-19(20)25)23-21(14)18(24)10-15(13)16(12-27-2)22(26)28-3/h5-7,12-13,15,18,23,25H,4,8-11H2,1-3H3/b16-12+/t13-,15-,18-/m0/s1
- Isomeric Smiles
- CC[C@H]1CN2CCC3=C([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=C3C(=CC=C4)O
- Cas Id
- Ob Score
- Mol Logp
- 3.5221
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gambirine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gambirine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gambirine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gambirine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
29472-77-3
Role
alias
Source
HERB_v2
Preferred
No
Name
29472-77-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50586501
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50586501
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL5072247
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5072247
Role
alias
Source
HERB_v2
Preferred
No
Name
Corynan-16-carboxylic acid, 16,17-didehydro-9-hydroxy-17-methoxy-, methyl ester, (16E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Corynan-16-carboxylic acid, 16,17-didehydro-9-hydroxy-17-methoxy-, methyl ester, (16E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
INDOLO(2,3-A)QUINOLIZINE-2-ACETIC ACID, 3-ETHYL-1,2,3,4,6,7,12,12B-OCTAHYDRO-8-HYDROXY-.ALPHA.-(METHOXYMETHYLENE)-, METHYL ESTER, (.ALPHA.E,2S,3R,12BS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
INDOLO(2,3-A)QUINOLIZINE-2-ACETIC ACID, 3-ETHYL-1,2,3,4,6,7,12,12B-OCTAHYDRO-8-HYDROXY-alpha-(METHOXYMETHYLENE)-, METHYL ESTER, (alphaE,2S,3R,12BS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
QRE9D4HPH8
Role
alias
Source
HERB_v2
Preferred
No
Name
QRE9D4HPH8
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-QRE9D4HPH8
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-QRE9D4HPH8
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (E)-2-[(2S,3R,12bS)-3-ethyl-8-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (E)-2-[(2S,3R,12bS)-3-ethyl-8-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
29472-77-3BDBM50586501CHEMBL5072247Corynan-16-carboxylic acid, 16,17-didehydro-9-hydroxy-17-methoxy-, methyl ester, (16E)-INDOLO(2,3-A)QUINOLIZINE-2-ACETIC ACID, 3-ETHYL-1,2,3,4,6,7,12,12B-OCTAHYDRO-8-HYDROXY-.ALPHA.-(METHOXYMETHYLENE)-, METHYL ESTER, (.ALPHA.E,2S,3R,12BS)-INDOLO(2,3-A)QUINOLIZINE-2-ACETIC ACID, 3-ETHYL-1,2,3,4,6,7,12,12B-OCTAHYDRO-8-HYDROXY-alpha-(METHOXYMETHYLENE)-, METHYL ESTER, (alphaE,2S,3R,12BS)-QRE9D4HPH8UNII-QRE9D4HPH8methyl (E)-2-[(2S,3R,12bS)-3-ethyl-8-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027095
Npass
NPC293861
Tcmid
8126
Tcm Id
20066226694199
Pub Chem
3036945
Tcmbank
TCMBANKIN035764
Etcm Ingredient
Gambirine
Itcmdb Generated
ITX-INGREDIENT-1050394B9E80
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H28N2O4/c1-4-13-11-24-9-8-14-20-17(6-5-7-19(20)25)23-21(14)18(24)10-15(13)16(12-27-2)22(26)28-3/h5-7,12-13,15,18,23,25H,4,8-11H2,1-3H3/b16-12+/t13-,15-,18-/m0/s1
Mol Wt
384.4760000000001
Smiles
CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=C3C(=CC=C4)O
Mol Log P
3.522100000000002
In Ch Ikey
IIRZCWUQUBSIPF-ZZTFNPIZSA-N
Num Hdonors
2
Drug Likeness
0.479
Num Hacceptors
5
Isomeric Smiles
CC[C@H]1CN2CCC3=C([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=C3C(=CC=C4)O
Canonical Smiles
CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=C3C(=CC=C4)O
Herb Alias Names
QRE9D4HPH829472-77-3CHEMBL5072247methyl (E)-2-[(2S,3R,12bS)-3-ethyl-8-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoateCorynan-16-carboxylic acid, 16,17-didehydro-9-hydroxy-17-methoxy-, methyl ester, (16E)-UNII-QRE9D4HPH8BDBM50586501INDOLO(2,3-A)QUINOLIZINE-2-ACETIC ACID, 3-ETHYL-1,2,3,4,6,7,12,12B-OCTAHYDRO-8-HYDROXY-.ALPHA.-(METHOXYMETHYLENE)-, METHYL ESTER, (.ALPHA.E,2S,3R,12BS)-INDOLO(2,3-A)QUINOLIZINE-2-ACETIC ACID, 3-ETHYL-1,2,3,4,6,7,12,12B-OCTAHYDRO-8-HYDROXY-alpha-(METHOXYMETHYLENE)-, METHYL ESTER, (alphaE,2S,3R,12BS)-
Molecular Weight
384.200
Molecular Weight
384.5 g/mol
Molecular Formula
C22H28N2O4
Molecular Formula
C22H28N2O4
Molecular Formula
C22H28N2O4
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.951
Quantitative Estimate Of Drug Likeness（Qed）
0.479