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
- 68191
- Core Entity Id
- 130840
- Source Entity Count
- 1
- Preferred Name
- 3-O-(2'E,4'E-decadienoyl)-ingenol
- Name En
- Pubchem Id
- 9848770
- Smiles Canonical
- CCCCCC=CC=CC(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(C)C)CC3C)CO)O)O)C
- Molecular Formula
- C30H42O6
- Molecular Weight
- 498.3000
- Inchikey
- XMXZQPNIMGCMHC-RIEFUZAHSA-N
- Inchi
- InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-23(32)36-27-18(2)16-29-19(3)14-22-24(28(22,4)5)21(26(29)34)15-20(17-31)25(33)30(27,29)35/h10-13,15-16,19,21-22,24-25,27,31,33,35H,6-9,14,17H2,1-5H3/b11-10+,13-12+/t19-,21+,22-,24+,25-,27+,29+,30+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.3000
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 9
- Drug Likeness
- Polar Surface Area
- 104.0000
- Molecular Volume
- Alogp
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
3-O-(2'E,4'E-decadienoyl)-ingenol
Itcmdb Generated
ITX-INGREDIENT-01354B28C0E2
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
498.300
Molecular Formula
C30H42O6
Fda Maximum Daily Dose (Fdamdd)
0.961
Quantitative Estimate Of Drug Likeness（Qed）
0.202