Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29947
- Core Entity Id
- 36471
- Source Entity Count
- 1
- Preferred Name
- Picrotoxinin
- Name En
- Pubchem Id
- 131673970
- Smiles Canonical
- CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C
- Molecular Formula
- C15H16O6
- Molecular Weight
- 292.2870
- Inchikey
- PIMZUZSSNYHVCU-YKWPQBAZSA-N
- Inchi
- InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1
- Isomeric Smiles
- CC(=C)[C@@H]1[C@@H]2[C@@H]3[C@@]4([C@]([C@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C
- Cas Id
- Ob Score
- Mol Logp
- -0.0620
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Picrotoxinin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Picrotoxinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Picrotoxinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
picrotoxinin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Picrotoxinin
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Picrotoxinin
Role
alias
Source
itcmdb_public
Preferred
No
Name
17617-45-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
17617-45-7
Role
alias
Source
HERB_v2
Preferred
No
Name
9K011NUF0R
Role
alias
Source
itcmdb_public
Preferred
No
Name
9K011NUF0R
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8206
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8206
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 129537
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 129537
Role
alias
Source
itcmdb_public
Preferred
No
Name
PICROTOXININ [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
PICROTOXININ [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Picrotoxin (Part b)
Role
alias
Source
HERB_v2
Preferred
No
Name
Picrotoxin (Part b)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Picrotoxinine
Role
alias
Source
HERB_v2
Preferred
No
Name
Picrotoxinine
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-9K011NUF0R
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-9K011NUF0R
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Picrotoxinin17617-45-79K011NUF0RCHEBI:8206NSC 129537PICROTOXININ [MI]Picrotoxin (Part b)PicrotoxinineUNII-9K011NUF0R
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039904
Tcmid
17335
Pub Chem
131673970442292
Tcmbank
TCMBANKIN021038
Etcm Ingredient
Picrotoxinin
Itcmdb Generated
ITX-INGREDIENT-CB1DAA5CCB0C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1
Mol Wt
292.287
Smiles
CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C
Mol Log P
-0.06200000000000044
In Ch Ikey
PIMZUZSSNYHVCU-YKWPQBAZSA-N
Num Hdonors
1
Drug Likeness
0.414
Num Hacceptors
6
Isomeric Smiles
CC(=C)[C@@H]1[C@@H]2[C@@H]3[C@@]4([C@]([C@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C
Canonical Smiles
CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C
Herb Alias Names
Picrotoxinine(-)-Picrotoxinin17617-45-7UNII-9K011NUF0R9K011NUF0RCHEBI:8206Picrotoxin (Part b)PICROTOXININ [MI]NSC 129537
Molecular Weight
292.090
Molecular Weight
292.28 g/mol
Molecular Formula
C15H16O6
Molecular Formula
C15H16O6
Molecular Formula
C15H16O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.212
Quantitative Estimate Of Drug Likeness（Qed）
0.414