ITCMDBv1
IngredientID 20719

Grayanotoxin ii

C20H32O5

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20719
Core Entity Id
26210
Source Entity Count
1
Preferred Name
Grayanotoxin ii
Name En
Pubchem Id
14060930
Smiles Canonical
CC1(C(CC2C1(C(CC34CC(C(C3O)CCC4C2=C)(C)O)O)O)O)C
Molecular Formula
C20H32O5
Molecular Weight
352.4710
Inchikey
KEOQZUCOGXIEQR-LXFHFZRZSA-N
Inchi
InChI=1S/C20H32O5/c1-10-11-5-6-12-16(23)19(11,9-18(12,4)24)8-15(22)20(25)13(10)7-14(21)17(20,2)3/h11-16,21-25H,1,5-9H2,2-4H3/t11-,12+,13-,14-,15+,16+,18+,19-,20-/m0/s1
Isomeric Smiles
C[C@]1(C[C@@]23C[C@H]([C@]4([C@@H](C[C@@H](C4(C)C)O)C(=C)[C@@H]2CC[C@@H]1[C@H]3O)O)O)O
Cas Id
Ob Score
Mol Logp
0.9735
Num H Donors
5
Num H Acceptors
5
Num Rotatable Bonds
0
Drug Likeness
0.4180
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Grayanotoxin II
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Grayanotoxin Ii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Grayanotoxin ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Grayanotoxin ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
木藜芦
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU LI LU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
One Sided Racemes Leucothoe
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3beta,6beta,14R)-Grayanotox-10(20)-ene-3,5,6,14,16-pentol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3beta,6beta,14R)-Grayanotox-10(20)-ene-3,5,6,14,16-pentol
Role
alias
Source
itcmdb_public
Preferred
No
Name
.DELTA.10(18)-ANDROMEDENOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
.DELTA.10(18)-ANDROMEDENOL
Role
alias
Source
HERB_v2
Preferred
No
Name
4678-44-8
Role
alias
Source
HERB_v2
Preferred
No
Name
4678-44-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
8W0JHP62TU
Role
alias
Source
itcmdb_public
Preferred
No
Name
8W0JHP62TU
Role
alias
Source
HERB_v2
Preferred
No
Name
Deacetylanhydroandromedotoxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Deacetylanhydroandromedotoxin
Role
alias
Source
HERB_v2
Preferred
No
Name
GRAYANOTOXIN II [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
GRAYANOTOXIN II [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Grayanotox-10(20)-ene-3,5,6,14,16-pentol, (3-beta,6-beta,14R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Grayanotox-10(20)-ene-3,5,6,14,16-pentol, (3-beta,6-beta,14R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-8W0JHP62TU
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-8W0JHP62TU
Role
alias
Source
itcmdb_public
Preferred
No
Name
delta(sup 10 (18))-Andromedenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
delta(sup 10 (18))-Andromedenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Rhodomollein II
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rhodomollein ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
rhodomollein ii; grayanotoxin ii; grayanotoxine II
Role
preferred
Source
TCMBank
Preferred
Yes
Name
挠痒花子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NAO YANG HUA ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Azalea Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
BDBM50505068
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4456769
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

木藜芦MU LI LUOne Sided Racemes Leucothoe(3beta,6beta,14R)-Grayanotox-10(20)-ene-3,5,6,14,16-pentol.DELTA.10(18)-ANDROMEDENOL4678-44-88W0JHP62TUDeacetylanhydroandromedotoxinGRAYANOTOXIN II [MI]Grayanotox-10(20)-ene-3,5,6,14,16-pentol, (3-beta,6-beta,14R)-UNII-8W0JHP62TUdelta(sup 10 (18))-AndromedenolRhodomollein IIrhodomollein ii; grayanotoxin ii; grayanotoxine II挠痒花子NAO YANG HUA ZIChinese Azalea FruitBDBM50505068CHEMBL4456769

Cross References

Trusted external identifiers retained for this final record.

Cas
4678-44-8
Herb
HBIN028405HBIN028403HBIN042262
Npass
NPC242016
Tcmid
39810899418790
Tcmsp
MOL012437
Sym Map
SMIT15679SMIT13189
Pub Chem
14060930101876538
Tcmbank
TCMBANKIN045280TCMBANKIN007293TCMBANKIN059461
Itcmdb Generated
ITX-INGREDIENT-3D931BBF478AITX-INGREDIENT-D8411D631D26ITX-INGREDIENT-5824CFE75D7E

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C20H32O5/c1-10-11-5-6-12-16(23)19(11,9-18(12,4)24)8-15(22)20(25)13(10)7-14(21)17(20,2)3/h11-16,21-25H,1,5-9H2,2-4H3/t11-,12+,13-,14-,15+,16+,18+,19-,20-/m0/s1
Mol Wt
352.471
Smiles
CC1(C(CC2C1(C(CC34CC(C(C3O)CCC4C2=C)(C)O)O)O)O)C
Mol Log P
0.9734999999999996
Version
v1,v2
In Ch Ikey
KEOQZUCOGXIEQR-LXFHFZRZSA-N
Suppress
0
Tcm Name
木藜芦
Tcm Name2
MU LI LU
Mol2 Path
/TCM_database/2007_3d_all/08995.mol2
Reference
5505, 478
Num Hdonors
5
Tcm Name En
One Sided Racemes Leucothoe
Drug Likeness
0.418
Num Hacceptors
5
Isomeric Smiles
C[C@]1(C[C@@]23C[C@H]([C@]4([C@@H](C[C@@H](C4(C)C)O)C(=C)[C@@H]2CC[C@@H]1[C@H]3O)O)O)O
Molecule Weight
352.52
Canonical Smiles
CC1(C(CC2C1(C(CC34CC(C(C3O)CCC4C2=C)(C)O)O)O)O)C
Herb Alias Names
8W0JHP62TU4678-44-8UNII-8W0JHP62TUDeacetylanhydroandromedotoxinGRAYANOTOXIN II [MI]Grayanotox-10(20)-ene-3,5,6,14,16-pentol, (3-beta,6-beta,14R)-delta(sup 10 (18))-Andromedenol.DELTA.10(18)-ANDROMEDENOL(3beta,6beta,14R)-Grayanotox-10(20)-ene-3,5,6,14,16-pentol
Molecular Weight
352.5 g/mol
Molecule Formula
C20H32O5
Molecular Formula
C20H32O5
Molecular Formula
C20H32O5
Num Rotatable Bonds
0