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
- 68678
- Core Entity Id
- 131327
- Source Entity Count
- 1
- Preferred Name
- 4-O-demethylmanassantin A
- Name En
- Pubchem Id
- 73890952
- Smiles Canonical
- CC1C(C(OC1C2=CC(=C(C=C2)OC(C)C(C3=CC(=C(C=C3)O)OC)O)OC)C4=CC(=C(C=C4)OC(C)C(C5=CC(=C(C=C5)OC)OC)O)OC)C
- Molecular Formula
- C41H50O11
- Molecular Weight
- 718.3400
- Inchikey
- CPGFYBGUXQXJMQ-FZBBBUCASA-N
- Inchi
- InChI=1S/C41H50O11/c1-22-23(2)41(29-13-17-33(37(21-29)49-9)51-25(4)39(44)27-11-15-31(45-5)35(19-27)47-7)52-40(22)28-12-16-32(36(20-28)48-8)50-24(3)38(43)26-10-14-30(42)34(18-26)46-6/h10-25,38-44H,1-9H3/t22-,23-,24-,25-,38+,39+,40+,41+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 6.5000
- Num H Donors
- 3
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 15
- 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 A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
4-O-demethylmanassantin A
Itcmdb Generated
ITX-INGREDIENT-9B04DEC2CCF2
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
718.340
Molecular Formula
C41H50O11
Fda Maximum Daily Dose (Fdamdd)
0.034
Quantitative Estimate Of Drug Likeness（Qed）
0.113