Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 7Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6042
- Core Entity Id
- 9898
- Source Entity Count
- 1
- Preferred Name
- 4-hydroxy-3-methoxystrychnine
- Name En
- Pubchem Id
- 5318281
- Smiles Canonical
- COC1=C(C2=C(C=C1)C34CCN5C3CC(C(=CCO)C5)C6=CCC(=O)N2C46)O
- Molecular Formula
- C22H24N2O4
- Molecular Weight
- 380.4440
- Inchikey
- TWBWZRACZFMPHW-WUXMJOGZSA-N
- Inchi
- InChI=1S/C22H24N2O4/c1-28-16-4-3-15-19(20(16)27)24-18(26)5-2-13-14-10-17-22(15,21(13)24)7-8-23(17)11-12(14)6-9-25/h2-4,6,14,17,21,25,27H,5,7-11H2,1H3/b12-6+
- Isomeric Smiles
- COC1=C(C2=C(C=C1)C34CCN5C3CC(/C(=C/CO)/C5)C6=CCC(=O)N2C46)O
- Cas Id
- Ob Score
- 20.9260
- Mol Logp
- 1.7104
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Hydroxy-3-Methoxystrychnine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-Hydroxy-3-methoxystrychnine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-Hydroxy-3-methoxystrychnine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-hydroxy-3-methoxystrychnine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-hydroxy-3-methoxystrychnine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-hydroxy-3-methoxystrychnine
Role
alias
Source
TCMBank
Preferred
No
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010482
Npass
NPC102656
Tcmid
10458
Tcmsp
MOL003434
Sym Map
SMIT01040
Pub Chem
5318281
Tcmbank
TCMBANKIN011742
Etcm Ingredient
4-Hydroxy-3-methoxystrychnine
Itcmdb Generated
ITX-INGREDIENT-2C4725EA7FD1
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C22H24N2O4/c1-28-16-4-3-15-19(20(16)27)24-18(26)5-2-13-14-10-17-22(15,21(13)24)7-8-23(17)11-12(14)6-9-25/h2-4,6,14,17,21,25,27H,5,7-11H2,1H3/b12-6+
Mol Wt
380.4440000000001
Smiles
COC1=C(C2=C(C=C1)C34CCN5C3CC(C(=CCO)C5)C6=CCC(=O)N2C46)O
Mol Log P
1.7104
Version
v1,v2
In Ch Ikey
TWBWZRACZFMPHW-WUXMJOGZSA-N
Ob Score
20.92620.92618220.92618209
Suppress
0
Num Hdonors
2
Drug Likeness
0.765
Num Hacceptors
5
Isomeric Smiles
COC1=C(C2=C(C=C1)C34CCN5C3CC(/C(=C/CO)/C5)C6=CCC(=O)N2C46)O
Molecule Weight
380.48
Canonical Smiles
COC1=C(C2=C(C=C1)C34CCN5C3CC(C(=CCO)C5)C6=CCC(=O)N2C46)O
Molecular Weight
380.170
Molecular Weight
380.48
Molecule Formula
C22H24N2O4
Molecular Formula
C22H24N2O4
Molecular Formula
C22H24N2O4
Molecular Formula
C22H24N2O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.931
Quantitative Estimate Of Drug Likeness（Qed）
0.762