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
- 52073
- Core Entity Id
- 95084
- Source Entity Count
- 1
- Preferred Name
- 9(11),12-ursadien-3β-ol 3-o-palmitate
- Name En
- Pubchem Id
- 85303009
- Smiles Canonical
- CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3=CC=C4C5C(C)C(C)CCC5(C)CCC4(C)C3(C)CCC2C1(C)C
- Molecular Formula
- C46H78O2
- Molecular Weight
- 662.6000
- Inchikey
- AKMIJTYEBRJYMQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C46H78O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(3)34(2)26-29-43(41,6)32-33-45(36,46)8/h24-25,34-35,37,39,41H,10-23,26-33H2,1-9H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 16.6000
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 16
- Drug Likeness
- Polar Surface Area
- 26.3000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
9(11),12-Ursadien-3β-ol 3-O-palmitate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
9(11),12-ursadien-3β-ol 3-o-palmitate
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN043196
Etcm Ingredient
9(11),12-Ursadien-3β-ol 3-O-palmitate
Itcmdb Generated
ITX-INGREDIENT-D6C0DDD69BC9
Attributes
Merged source attributes and domain-specific metadata.
Smiles
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2=CC=C4C3(CCC5(C4C(C(CC5)C)C)C)C)C)C
Mol2 Path
/TCM_database/2007_3d_all/22261.mol2
Reference
4364
Molecular Weight
662.600
Molecular Formula
C46H78O2
Molecular Formula
C46H78O2
Fda Maximum Daily Dose (Fdamdd)
0.619
Quantitative Estimate Of Drug Likeness（Qed）
0.129