Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 10Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 66767
- Core Entity Id
- 129416
- Source Entity Count
- 1
- Preferred Name
- 1-O-methylpakistanine
- Name En
- Pubchem Id
- 181478
- Smiles Canonical
- CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)O)OC5=CC=C(C=C5)CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC
- Molecular Formula
- C38H42N2O6
- Molecular Weight
- 622.3000
- Inchikey
- XMPDJTPBQGEPGK-XZWHSSHBSA-N
- Inchi
- InChI=1S/C38H42N2O6/c1-39-13-11-23-17-33(42-3)34(43-4)21-27(23)29(39)15-22-7-9-26(10-8-22)46-32-19-25-16-30-36-24(12-14-40(30)2)18-35(44-5)38(45-6)37(36)28(25)20-31(32)41/h7-10,17-21,29-30,41H,11-16H2,1-6H3/t29-,30+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 6.4000
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 8
- Drug Likeness
- Polar Surface Area
- 72.9000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-O-methylpakistanine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
1-O-methylpakistanine
Itcmdb Generated
ITX-INGREDIENT-8832EC2783BF
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
622.300
Molecular Formula
C38H42N2O6
Fda Maximum Daily Dose (Fdamdd)
0.992
Quantitative Estimate Of Drug Likeness（Qed）
0.232