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: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11596
- Core Entity Id
- 16057
- Source Entity Count
- 1
- Preferred Name
- Asebotoxin ii
- Name En
- Pubchem Id
- 135876151
- Smiles Canonical
- CCC(=O)OC1C2CCC3C1(CC(C4(C(C3=C)CC(C4(C)C)O)O)O)CC2(C)O
- Molecular Formula
- C23H36O6
- Molecular Weight
- 408.5350
- Inchikey
- VVXZWGWGAMWPOU-GTPZWBMOSA-N
- Inchi
- InChI=1S/C23H36O6/c1-6-18(26)29-19-14-8-7-13-12(2)15-9-16(24)20(3,4)23(15,28)17(25)10-22(13,19)11-21(14,5)27/h13-17,19,24-25,27-28H,2,6-11H2,1,3-5H3/t13-,14+,15-,16-,17+,19+,21+,22-,23-/m0/s1
- Isomeric Smiles
- CCC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H](C3=C)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.9344
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4110
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Asebotoxin II
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Asebotoxin ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Asebotoxin ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
asebotoxin ii
Role
preferred
Source
TCMBank
Preferred
Yes
Name
23984-18-1
Role
alias
Source
HERB_v2
Preferred
No
Name
23984-18-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,6,16-Tetrahydroxygrayanotox-10-en-14-yl propanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,6,16-Tetrahydroxygrayanotox-10-en-14-yl propanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
C09063
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09063
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2872
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2872
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4569864
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4569864
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20946835
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20946835
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00093908
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00093908
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27105856
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27105856
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
23984-18-13,5,6,16-Tetrahydroxygrayanotox-10-en-14-yl propanoateC09063CHEBI:2872CHEMBL4569864DTXSID20946835NS00093908Q27105856
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017047
Tcmid
1849
Pub Chem
135876151442003
Tcmbank
TCMBANKIN014049
Etcm Ingredient
Asebotoxin II
Itcmdb Generated
ITX-INGREDIENT-EBEE864CC1A7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H36O6/c1-6-18(26)29-19-14-8-7-13-12(2)15-9-16(24)20(3,4)23(15,28)17(25)10-22(13,19)11-21(14,5)27/h13-17,19,24-25,27-28H,2,6-11H2,1,3-5H3/t13-,14+,15-,16-,17+,19+,21+,22-,23-/m0/s1
Mol Wt
408.5350000000001
Smiles
CCC(=O)OC1C2CCC3C1(CC(C4(C(C3=C)CC(C4(C)C)O)O)O)CC2(C)O
Mol Log P
1.9344
In Ch Ikey
VVXZWGWGAMWPOU-GTPZWBMOSA-N
Num Hdonors
4
Drug Likeness
0.411
Num Hacceptors
6
Isomeric Smiles
CCC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H](C3=C)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O
Canonical Smiles
CCC(=O)OC1C2CCC3C1(CC(C4(C(C3=C)CC(C4(C)C)O)O)O)CC2(C)O
Herb Alias Names
23984-18-1C09063CHEBI:2872CHEMBL4569864DTXSID20946835NS00093908Q271058563,5,6,16-Tetrahydroxygrayanotox-10-en-14-yl propanoate
Molecular Weight
408.250
Molecular Weight
408.5 g/mol
Molecular Formula
C23H36O6
Molecular Formula
C23H36O6
Molecular Formula
C23H36O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.993
Quantitative Estimate Of Drug Likeness（Qed）
0.411