Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 4Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 66393
- Core Entity Id
- 129042
- Source Entity Count
- 1
- Preferred Name
- 12-O-Tiglylphorbol-13-isobutyrate
- Name En
- Pubchem Id
- 73350378
- Smiles Canonical
- CC=C(C)C(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)C(C)C)O)C
- Molecular Formula
- C29H40O8
- Molecular Weight
- 516.2700
- Inchikey
- MVWXLRYZCZSBKW-RXYGMQKRSA-N
- Inchi
- InChI=1S/C29H40O8/c1-9-15(4)25(33)36-23-17(6)28(35)19(21-26(7,8)29(21,23)37-24(32)14(2)3)11-18(13-30)12-27(34)20(28)10-16(5)22(27)31/h9-11,14,17,19-21,23,30,34-35H,12-13H2,1-8H3/b15-9+/t17-,19+,20-,21-,23-,27-,28-,29-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.5000
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 7
- Drug Likeness
- Polar Surface Area
- 130.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
12-O-Tiglylphorbol-13-isobutyrate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
12-O-Tiglylphorbol-13-isobutyrate
Itcmdb Generated
ITX-INGREDIENT-9CA71A67A6C1
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
516.270
Molecular Formula
C29H40O8
Fda Maximum Daily Dose (Fdamdd)
0.640
Quantitative Estimate Of Drug Likeness（Qed）
0.289