Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 68679
- Core Entity Id
- 131328
- Source Entity Count
- 1
- Preferred Name
- 4-O-demethylmanassantin B
- Name En
- Pubchem Id
- 10055535
- Smiles Canonical
- CC1C(C(OC1C2=CC(=C(C=C2)OC(C)C(C3=CC4=C(C=C3)OCO4)O)OC)C5=CC(=C(C=C5)OC(C)C(C6=CC(=C(C=C6)O)OC)O)OC)C
- Molecular Formula
- C40H46O11
- Molecular Weight
- 702.3000
- Inchikey
- WQSGIPAMJXWYGZ-NPIUFYBCSA-N
- Inchi
- InChI=1S/C40H46O11/c1-21-22(2)40(28-11-15-32(35(19-28)46-7)50-24(4)38(43)26-9-13-30-36(17-26)48-20-47-30)51-39(21)27-10-14-31(34(18-27)45-6)49-23(3)37(42)25-8-12-29(41)33(16-25)44-5/h8-19,21-24,37-43H,20H2,1-7H3/t21-,22-,23-,24-,37+,38+,39+,40+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 6.4000
- Num H Donors
- 3
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 13
- Drug Likeness
- Polar Surface Area
- 135.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-O-demethylmanassantin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
4-O-demethylmanassantin B
Itcmdb Generated
ITX-INGREDIENT-64D776786651
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
702.300
Molecular Formula
C40H46O11
Fda Maximum Daily Dose (Fdamdd)
0.055
Quantitative Estimate Of Drug Likeness（Qed）
0.130