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
- 23153
- Core Entity Id
- 28923
- Source Entity Count
- 1
- Preferred Name
- Japoangelol a
- Name En
- Pubchem Id
- 10393369
- Smiles Canonical
- CCCCCCCC=CC(C#CC#CC(C=C)O)OC(C)(C)C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O
- Molecular Formula
- C34H40O8
- Molecular Weight
- 576.6860
- Inchikey
- DUYUEYQXMSACGP-LGMDPLHJSA-N
- Inchi
- InChI=1S/C34H40O8/c1-6-8-9-10-11-12-13-17-25(18-15-14-16-24(35)7-2)42-34(3,4)28(36)23-40-33-31-27(21-22-39-31)30(38-5)26-19-20-29(37)41-32(26)33/h7,13,17,19-22,24-25,28,35-36H,2,6,8-12,23H2,1,3-5H3/b17-13-
- Isomeric Smiles
- CCCCCCC/C=C\C(C#CC#CC(C=C)O)OC(C)(C)C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O
- Cas Id
- Ob Score
- Mol Logp
- 5.9217
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.0990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Japoangelol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Japoangelol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
japoangelol A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
japoangelol A
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031423
Npass
NPC21487
Tcmid
32445
Pub Chem
10393369
Tcmbank
TCMBANKIN022726
Etcm Ingredient
japoangelol A
Itcmdb Generated
ITX-INGREDIENT-3444EC554D32
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C34H40O8/c1-6-8-9-10-11-12-13-17-25(18-15-14-16-24(35)7-2)42-34(3,4)28(36)23-40-33-31-27(21-22-39-31)30(38-5)26-19-20-29(37)41-32(26)33/h7,13,17,19-22,24-25,28,35-36H,2,6,8-12,23H2,1,3-5H3/b17-13-
Mol Wt
576.6860000000005
Smiles
CCCCCCCC=CC(C#CC#CC(C=C)O)OC(C)(C)C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O
Mol Log P
5.921700000000008
In Ch Ikey
DUYUEYQXMSACGP-LGMDPLHJSA-N
Num Hdonors
2
Drug Likeness
0.099
Num Hacceptors
8
Isomeric Smiles
CCCCCCC/C=C\C(C#CC#CC(C=C)O)OC(C)(C)C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O
Canonical Smiles
CCCCCCCC=CC(C#CC#CC(C=C)O)OC(C)(C)C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O
Molecular Weight
576.270
Molecular Weight
576.7 g/mol
Molecular Formula
C34H40O8
Molecular Formula
C34H40O8
Molecular Formula
C34H40O8
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.978
Quantitative Estimate Of Drug Likeness（Qed）
0.099