ITCMDBv1
IngredientID 36352

Veratramine

C27H39NO2

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Herb: 2Ingredient: 1Target: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36352
Core Entity Id
43600
Source Entity Count
1
Preferred Name
Veratramine
Name En
Pubchem Id
6070
Smiles Canonical
CC1CC(C(NC1)C(C)C2=C(C3=C(C=C2)C4CC=C5CC(CCC5(C4C3)C)O)C)O
Molecular Formula
C27H39NO2
Molecular Weight
409.6140
Inchikey
MALFODICFSIXPO-KFKQDBFTSA-N
Inchi
InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1
Isomeric Smiles
C[C@H]1C[C@H]([C@@H](NC1)[C@@H](C)C2=C(C3=C(C=C2)[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4C3)C)O)C)O
Cas Id
Ob Score
Mol Logp
4.5945
Num H Donors
3
Num H Acceptors
3
Num Rotatable Bonds
2
Drug Likeness
0.6260
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Veratramine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Veratramine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Veratramine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Veratramine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Veratramine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
绿藜芦
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LV LI LU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Green Falsehellebore
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3beta,23beta)-14,15,16,17-Tetradehydroveratraman-3,23-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3beta,23beta)-14,15,16,17-Tetradehydroveratraman-3,23-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
20-Isoveratramine
Role
alias
Source
TCMBank
Preferred
No
Name
60-70-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
60-70-8
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0055515
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0055515
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9951
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9951
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 3545
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 3545
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17+,19-,22-,24-,25+,26-,27-/m0/s1
Role
alias
Source
TCMBank
Preferred
No
Name
MALFODICFSIXPO-KOUXDDQNSA-
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 17821
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 17821
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 23880
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 23880
Role
alias
Source
HERB_v2
Preferred
No
Name
RK363YG315
Role
alias
Source
itcmdb_public
Preferred
No
Name
RK363YG315
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-RK363YG315
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-RK363YG315
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

绿藜芦LV LI LUGreen Falsehellebore(3beta,23beta)-14,15,16,17-Tetradehydroveratraman-3,23-diol20-Isoveratramine60-70-8BRN 0055515CHEBI:9951HSDB 3545InChI=1/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17+,19-,22-,24-,25+,26-,27-/m0/s1MALFODICFSIXPO-KOUXDDQNSA-NSC 17821NSC 23880RK363YG315UNII-RK363YG315

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN047809
Npass
NPC40488
Tcmid
22370
Sym Map
SMIT18159
Pub Chem
6070
Tcmbank
TCMBANKIN041770
Etcm Ingredient
Veratramine
Itcmdb Generated
ITX-INGREDIENT-ADBBDAB064FF

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1
Mol Wt
409.6140000000003
Mol Log P
4.594520000000006
Version
v1,v2
In Ch Ikey
MALFODICFSIXPO-KFKQDBFTSA-N
Suppress
0
Tcm Name
绿藜芦
Tcm Name2
LV LI LU
Mol2 Path
/TCM_database/2007_3d_all/22386.mol2
Reference
658
Num Hdonors
3
Tcm Name En
Green Falsehellebore
Drug Likeness
0.626
Num Hacceptors
3
Isomeric Smiles
C[C@H]1C[C@H]([C@@H](NC1)[C@@H](C)C2=C(C3=C(C=C2)[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4C3)C)O)C)O
Canonical Smiles
CC1CC(C(NC1)C(C)C2=C(C3=C(C=C2)C4CC=C5CC(CCC5(C4C3)C)O)C)O
Herb Alias Names
60-70-8NSC 17821NSC 23880HSDB 3545(3beta,23beta)-14,15,16,17-Tetradehydroveratraman-3,23-diolUNII-RK363YG315BRN 0055515CHEBI:9951RK363YG315
Molecular Weight
409.300
Molecular Weight
409.6 g/mol
Molecular Formula
C27H39NO2
Molecular Formula
C27H39NO2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.873
Quantitative Estimate Of Drug Likeness（Qed）
0.626