Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 10Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37392
- Core Entity Id
- 56153
- Source Entity Count
- 1
- Preferred Name
- 10,12-dihy-droxypicrotoxane
- Name En
- Pubchem Id
- 10
- Smiles Canonical
- C1C(NC2=C(N1)NC(=NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
- Molecular Formula
- C20H23N7O7
- Molecular Weight
- 473.4460
- Inchikey
- AUFGTPPARQZWDO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)
- Isomeric Smiles
- C1C(NC2=C(N1)NC(=NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.7311
- Num H Donors
- 7
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.2130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
10,12-Dihy-Droxypicrotoxane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
10,12-Dihy-Droxypicrotoxane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
10,12-Dihydroxypicrotoxane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
10,12-dihy-droxypicrotoxane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
10,12-dihy-droxypicrotoxane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10,12-dihy-droxypicrotoxane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
10,12-Dihydroxypicrotoxane
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000013
Npass
NPC262143
Tcmid
42559
Sym Map
SMIT20293
Pub Chem
10
Tcmbank
TCMBANKIN023172
Etcm Ingredient
10,12-Dihydroxypicrotoxane
Itcmdb Generated
ITX-INGREDIENT-840537127980ITX-INGREDIENT-8ACA64E9EA4E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)
Mol Wt
473.4460000000003
Smiles
C1C(NC2=C(N1)NC(=NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
Mol Log P
-0.7310999999999972
Version
v2
In Ch Ikey
AUFGTPPARQZWDO-UHFFFAOYSA-N
Suppress
0
Num Hdonors
7
Drug Likeness
0.213
Num Hacceptors
9
Isomeric Smiles
C1C(NC2=C(N1)NC(=NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
Canonical Smiles
C1C(NC2=C(N1)NC(=NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
Molecular Weight
256.200
Molecular Formula
C15H28O3
Molecular Formula
C20H23N7O7
Molecular Formula
C20H23N7O7
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.017
Quantitative Estimate Of Drug Likeness（Qed）
0.719