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
- 66305
- Core Entity Id
- 128954
- Source Entity Count
- 1
- Preferred Name
- 11-deoxyalisol B 23-acetate
- Name En
- Pubchem Id
- 101661275
- Smiles Canonical
- CC(CC(C1C(O1)(C)C)OC(=O)C)C2=C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C
- Molecular Formula
- C32H50O4
- Molecular Weight
- 498.3700
- Inchikey
- QPZAADXWHDZNFP-PVDPLZRQSA-N
- Inchi
- InChI=1S/C32H50O4/c1-19(18-23(35-20(2)33)27-29(5,6)36-27)21-12-16-31(8)22(21)10-11-25-30(7)15-14-26(34)28(3,4)24(30)13-17-32(25,31)9/h19,23-25,27H,10-18H2,1-9H3/t19-,23+,24+,25+,27-,30+,31+,32+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 6.6000
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 6
- Drug Likeness
- Polar Surface Area
- 55.9000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
11-deoxyalisol B 23-acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
11-deoxyalisol B 23-acetate
Itcmdb Generated
ITX-INGREDIENT-18AC74712A43
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
498.370
Molecular Formula
C32H50O4
Fda Maximum Daily Dose (Fdamdd)
0.810
Quantitative Estimate Of Drug Likeness（Qed）
0.224