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: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 68188
- Core Entity Id
- 130837
- Source Entity Count
- 1
- Preferred Name
- 3-O-(2'E,4'E-Decadienoyl)-20-O-acetylingenol
- Name En
- Pubchem Id
- 11620845
- Smiles Canonical
- CCCCCC=CC=CC(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(C)C)CC3C)COC(=O)C)O)O)C
- Molecular Formula
- C32H44O7
- Molecular Weight
- 540.3100
- Inchikey
- SYXKKJDQNXPUSI-HDJUQUQRSA-N
- Inchi
- InChI=1S/C32H44O7/c1-7-8-9-10-11-12-13-14-25(34)39-29-19(2)17-31-20(3)15-24-26(30(24,5)6)23(28(31)36)16-22(18-38-21(4)33)27(35)32(29,31)37/h11-14,16-17,20,23-24,26-27,29,35,37H,7-10,15,18H2,1-6H3/b12-11+,14-13+/t20-,23+,24-,26+,27-,29+,31+,32+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.3000
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 11
- Drug Likeness
- Polar Surface Area
- 110.0000
- Molecular Volume
- Alogp
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
3-O-(2'E,4'E-Decadienoyl)-20-O-acetylingenol
Itcmdb Generated
ITX-INGREDIENT-516F91578E5F
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
540.310
Molecular Formula
C32H44O7
Fda Maximum Daily Dose (Fdamdd)
0.950
Quantitative Estimate Of Drug Likeness（Qed）
0.190