Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 68116
- Core Entity Id
- 130765
- Source Entity Count
- 1
- Preferred Name
- 3-keto-tirucall-8,24-dien-21-oic acid
- Name En
- Pubchem Id
- 155900062
- Smiles Canonical
- CC(=CCCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)C(=O)O)C
- Molecular Formula
- C32H50O4
- Molecular Weight
- 498.3700
- Inchikey
- XLPAINGDLCDYQV-UCRHFLBXSA-N
- Inchi
- InChI=1S/C30H46O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24H,8,10-18H2,1-7H3,(H,32,33)/t20-,21-,24?,28+,29-,30+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 7.2000
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- Polar Surface Area
- 54.4000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-keto-tirucall-8,24-dien-21-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
3-keto-tirucall-8,24-dien-21-oic acid
Itcmdb Generated
ITX-INGREDIENT-4F75885CF132
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
498.370
Molecular Formula
C32H50O4
Fda Maximum Daily Dose (Fdamdd)
0.252
Quantitative Estimate Of Drug Likeness（Qed）
0.297