Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28511
- Core Entity Id
- 34876
- Source Entity Count
- 1
- Preferred Name
- O-methyldeoxopunjabine
- Name En
- Pubchem Id
- 101428490
- Smiles Canonical
- CN1CCC2=CC3=C(C=C2C1)OC4=C5C(N(CCC5=CC(=C4O3)OC)C)CC6=CC=C(C=C6)OC7=C(C=CC(=C7)C=O)OC
- Molecular Formula
- C36H36N2O6
- Molecular Weight
- 592.6920
- Inchikey
- QSQZCEJXNPCILW-NDEPHWFRSA-N
- Inchi
- InChI=1S/C36H36N2O6/c1-37-13-11-24-17-31-32(19-26(24)20-37)44-36-34-25(18-33(41-4)35(36)43-31)12-14-38(2)28(34)15-22-5-8-27(9-6-22)42-30-16-23(21-39)7-10-29(30)40-3/h5-10,16-19,21,28H,11-15,20H2,1-4H3/t28-/m0/s1
- Isomeric Smiles
- CN1CCC2=CC3=C(C=C2C1)OC4=C5[C@@H](N(CCC5=CC(=C4O3)OC)C)CC6=CC=C(C=C6)OC7=C(C=CC(=C7)C=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 6.9662
- Num H Donors
- 0
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1880
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
O-Methyldeoxopunjabine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
O-methyldeoxopunjabine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
O-methyldeoxopunjabine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
o-methyldeoxopunjabine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038109
Tcmid
14282
Pub Chem
101428490
Tcmbank
TCMBANKIN029658
Etcm Ingredient
O-Methyldeoxopunjabine
Itcmdb Generated
ITX-INGREDIENT-DC687C8084CE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H36N2O6/c1-37-13-11-24-17-31-32(19-26(24)20-37)44-36-34-25(18-33(41-4)35(36)43-31)12-14-38(2)28(34)15-22-5-8-27(9-6-22)42-30-16-23(21-39)7-10-29(30)40-3/h5-10,16-19,21,28H,11-15,20H2,1-4H3/t28-/m0/s1
Mol Wt
592.6920000000002
Smiles
CN1CCC2=CC3=C(C=C2C1)OC4=C5C(N(CCC5=CC(=C4O3)OC)C)CC6=CC=C(C=C6)OC7=C(C=CC(=C7)C=O)OC
Mol Log P
6.966200000000008
In Ch Ikey
QSQZCEJXNPCILW-NDEPHWFRSA-N
Num Hdonors
0
Drug Likeness
0.188
Num Hacceptors
8
Isomeric Smiles
CN1CCC2=CC3=C(C=C2C1)OC4=C5[C@@H](N(CCC5=CC(=C4O3)OC)C)CC6=CC=C(C=C6)OC7=C(C=CC(=C7)C=O)OC
Canonical Smiles
CN1CCC2=CC3=C(C=C2C1)OC4=C5C(N(CCC5=CC(=C4O3)OC)C)CC6=CC=C(C=C6)OC7=C(C=CC(=C7)C=O)OC
Molecular Weight
592.260
Molecular Weight
592.7 g/mol
Molecular Formula
C36H36N2O6
Molecular Formula
C36H36N2O6
Molecular Formula
C36H36N2O6
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.956
Quantitative Estimate Of Drug Likeness（Qed）
0.188