Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20720
- Core Entity Id
- 26213
- Source Entity Count
- 1
- Preferred Name
- Grayanotoxin iii
- Name En
- Pubchem Id
- 11057730
- Smiles Canonical
- CC1(C(CC2C1(C(CC34CC(C(C3O)CCC4C2(C)O)(C)O)O)O)O)C
- Molecular Formula
- C20H34O6
- Molecular Weight
- 370.4860
- Inchikey
- BWMFRQKICHXLSH-FIRPSQKQSA-N
- Inchi
- InChI=1S/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10-,11+,12+,13+,14-,15-,17-,18-,19+,20+/m1/s1
- Isomeric Smiles
- C[C@]1(C[C@@]23C[C@H]([C@]4([C@@H](C[C@@H](C4(C)C)O)[C@]([C@@H]2CC[C@@H]1[C@H]3O)(C)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.1683
- Num H Donors
- 6
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Grayanotoxin III
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Grayanotoxin III
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Grayanotoxin iii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Grayanotoxin iii
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)-Grayanotoxane-3,5,6,10,14,16-hexol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3beta,6beta,14R)-Grayanotoxane-3,5,6,10,14,16-hexol
Role
alias
Source
HERB_v2
Preferred
No
Name
4678-45-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
4678-45-9
Role
alias
Source
HERB_v2
Preferred
No
Name
Andromedol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Andromedol
Role
alias
Source
HERB_v2
Preferred
No
Name
Deacetylandromedotoxin
Role
alias
Source
HERB_v2
Preferred
No
Name
Deacetylandromedotoxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Deacylasebotoxin I
Role
alias
Source
itcmdb_public
Preferred
No
Name
Deacylasebotoxin I
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-323778
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-323778
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-ZKR09NT58C
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-ZKR09NT58C
Role
alias
Source
HERB_v2
Preferred
No
Name
ZKR09NT58C
Role
alias
Source
HERB_v2
Preferred
No
Name
ZKR09NT58C
Role
alias
Source
itcmdb_public
Preferred
No
Name
grayanotoxin-III
Role
alias
Source
HERB_v2
Preferred
No
Name
grayanotoxin-III
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)-Grayanotoxane-3,5,6,10,14,16-hexol4678-45-9AndromedolDeacetylandromedotoxinDeacylasebotoxin INSC-323778UNII-ZKR09NT58CZKR09NT58Cgrayanotoxin-III
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028406
Npass
NPC186731
Tcmid
8993
Pub Chem
11057730138113481
Tcmbank
TCMBANKIN043363TCMBANKIN059460
Etcm Ingredient
Grayanotoxin III
Itcmdb Generated
ITX-INGREDIENT-4D4D2930FD60ITX-INGREDIENT-5785D31FE84C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10-,11+,12+,13+,14-,15-,17-,18-,19+,20+/m1/s1
Mol Wt
370.486
Smiles
CC1(C(CC2C1(C(CC34CC(C(C3O)CCC4C2(C)O)(C)O)O)O)O)C
Mol Log P
0.1683
In Ch Ikey
BWMFRQKICHXLSH-FIRPSQKQSA-N
Tcm Name
木藜芦
Tcm Name2
MU LI LU
Mol2 Path
/TCM_database/2007_3d_all/08994.mol2
Reference
5505, 5507
Num Hdonors
6
Tcm Name En
One Sided Racemes Leucothoe
Drug Likeness
0.361
Num Hacceptors
6
Isomeric Smiles
C[C@]1(C[C@@]23C[C@H]([C@]4([C@@H](C[C@@H](C4(C)C)O)[C@]([C@@H]2CC[C@@H]1[C@H]3O)(C)O)O)O)O
Canonical Smiles
CC1(C(CC2C1(C(CC34CC(C(C3O)CCC4C2(C)O)(C)O)O)O)O)C
Herb Alias Names
Deacylasebotoxin IDeacetylandromedotoxinZKR09NT58CAndromedol4678-45-9(3beta,6beta,14R)-Grayanotoxane-3,5,6,10,14,16-hexolgrayanotoxin-IIINSC-323778UNII-ZKR09NT58C
Molecular Weight
370.240
Molecular Weight
370.5 g/mol
Molecular Formula
C20H34O6
Molecular Formula
C20H34O6
Molecular Formula
C20H34O6
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.989
Quantitative Estimate Of Drug Likeness（Qed）
0.361