Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28521
- Core Entity Id
- 34887
- Source Entity Count
- 1
- Preferred Name
- O-methyl punjabine
- Name En
- Pubchem Id
- 389056
- Smiles Canonical
- CN1CCC2=CC(=C3C(=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C=O)OC)OC6=C(O3)C=C7CCN(C(=O)C7=C6)C)OC.Cl
- Molecular Formula
- C36H35ClN2O7
- Molecular Weight
- 643.1360
- Inchikey
- XADFPCHITAMELY-YCBFMBTMSA-N
- Inchi
- InChI=1S/C36H34N2O7.ClH/c1-37-13-12-24-18-32(42-4)34-35(45-31-19-26-23(17-30(31)44-34)11-14-38(2)36(26)40)33(24)27(37)15-21-5-8-25(9-6-21)43-29-16-22(20-39)7-10-28(29)41-3;/h5-10,16-20,27H,11-15H2,1-4H3;1H/t27-;/m0./s1
- Isomeric Smiles
- CN1CCC2=CC(=C3C(=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C=O)OC)OC6=C(O3)C=C7CCN(C(=O)C7=C6)C)OC.Cl
- Cas Id
- Ob Score
- Mol Logp
- 7.0282
- Num H Donors
- 0
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
O-Methyl punjabine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
O-methyl punjabine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
O-methyl punjabine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
o-methyl punjabine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL1966613
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1966613
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC684698
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC684698
Role
alias
Source
HERB_v2
Preferred
No
Name
O-methylpunjabine dihydrochloride
Role
alias
Source
HERB_v2
Preferred
No
Name
O-methylpunjabine dihydrochloride
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL1966613NSC684698O-methylpunjabine dihydrochloride
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038121
Tcmid
14699
Pub Chem
389056
Tcmbank
TCMBANKIN001386
Etcm Ingredient
O-Methyl punjabine
Itcmdb Generated
ITX-INGREDIENT-E2D359932C68
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H34N2O7.ClH/c1-37-13-12-24-18-32(42-4)34-35(45-31-19-26-23(17-30(31)44-34)11-14-38(2)36(26)40)33(24)27(37)15-21-5-8-25(9-6-21)43-29-16-22(20-39)7-10-28(29)41-3;/h5-10,16-20,27H,11-15H2,1-4H3;1H/t27-;/m0./s1
Mol Wt
643.1360000000003
Smiles
CN1CCC2=CC(=C3C(=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C=O)OC)OC6=C(O3)C=C7CCN(C(=O)C7=C6)C)OC.Cl
Mol Log P
7.028200000000007
In Ch Ikey
XADFPCHITAMELY-YCBFMBTMSA-N
Num Hdonors
0
Drug Likeness
0.175
Num Hacceptors
8
Isomeric Smiles
CN1CCC2=CC(=C3C(=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C=O)OC)OC6=C(O3)C=C7CCN(C(=O)C7=C6)C)OC.Cl
Canonical Smiles
CN1CCC2=CC(=C3C(=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C=O)OC)OC6=C(O3)C=C7CCN(C(=O)C7=C6)C)OC.Cl
Herb Alias Names
O-methylpunjabine dihydrochlorideNSC684698CHEMBL1966613NSC-684698
Molecular Weight
606.240
Molecular Formula
C36H34N2O7
Molecular Formula
C36H35ClN2O7
Molecular Formula
C36H35ClN2O7
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.980
Quantitative Estimate Of Drug Likeness（Qed）
0.192