Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 2Herb: 12Ingredient: 1Reference: 3Target: 12Links: 29
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26592
- Core Entity Id
- 32746
- Source Entity Count
- 1
- Preferred Name
- Monocrotaline
- Name En
- Pubchem Id
- 9415
- Smiles Canonical
- CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O
- Molecular Formula
- C16H23NO6
- Molecular Weight
- 325.3610
- Inchikey
- QVCMHGGNRFRMAD-XFGHUUIASA-N
- Inchi
- InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1
- Isomeric Smiles
- C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O
- Cas Id
- Ob Score
- Mol Logp
- -0.3926
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Monocrotaline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Monocrotaline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Monocrotaline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Monocrotaline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
monocrotaline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Monocrotaline
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Monocrotaline
Role
alias
Source
itcmdb_public
Preferred
No
Name
315-22-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
315-22-0
Role
alias
Source
HERB_v2
Preferred
No
Name
A 6080
Role
alias
Source
itcmdb_public
Preferred
No
Name
A 6080
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 416
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 416
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6980
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6980
Role
alias
Source
itcmdb_public
Preferred
No
Name
Crotaline
Role
alias
Source
HERB_v2
Preferred
No
Name
Crotaline
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 3513
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 3513
Role
alias
Source
HERB_v2
Preferred
No
Name
Monocrotalin
Role
alias
Source
HERB_v2
Preferred
No
Name
Monocrotalin
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCI-C56462
Role
alias
Source
HERB_v2
Preferred
No
Name
NCI-C56462
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Monocrotaline315-22-0A 6080CCRIS 416CHEBI:6980CrotalineHSDB 3513MonocrotalinNCI-C56462
Cross References
Trusted external identifiers retained for this final record.
Hit
C0224
Herb
HBIN035672
Npass
NPC30911
Tcmid
14915
Sym Map
SMIT16753
Tcm Id
233532577
Pub Chem
9415
Tcmbank
TCMBANKIN010244
Etcm Ingredient
Monocrotaline
Itcmdb Generated
ITX-INGREDIENT-3850C872D791
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1
Mol Wt
325.361
Smiles
CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O
Mol Log P
-0.3925999999999993
Version
v1,v2
In Ch Ikey
QVCMHGGNRFRMAD-XFGHUUIASA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.462
Num Hacceptors
7
Isomeric Smiles
C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O
Canonical Smiles
CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O
Herb Alias Names
Crotaline315-22-0Monocrotalin(-)-MonocrotalineNCI-C56462CCRIS 416CHEBI:6980HSDB 3513A 6080
Molecular Weight
325.150
Molecular Weight
325.36 g/mol
Molecular Formula
C16H23NO6
Molecular Formula
C16H23NO6
Molecular Formula
C16H23NO6
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.304
Quantitative Estimate Of Drug Likeness（Qed）
0.462