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
- 23157
- Core Entity Id
- 28927
- Source Entity Count
- 1
- Preferred Name
- Japoangelone
- Name En
- Pubchem Id
- 100932293
- Smiles Canonical
- CC1(C(OC(=O)O1)COC2=C3C(=C(C4=C2OC(=O)C=C4)OC)C=CO3)C
- Molecular Formula
- C18H16O8
- Molecular Weight
- 360.3180
- Inchikey
- AUIKCQMXBIJVEL-LLVKDONJSA-N
- Inchi
- InChI=1S/C18H16O8/c1-18(2)11(24-17(20)26-18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)25-15(9)16/h4-7,11H,8H2,1-3H3/t11-/m1/s1
- Isomeric Smiles
- CC1([C@H](OC(=O)O1)COC2=C3C(=C(C4=C2OC(=O)C=C4)OC)C=CO3)C
- Cas Id
- Ob Score
- Mol Logp
- 3.2406
- Num H Donors
- 0
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5170
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Japoangelone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Japoangelone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
japoangelone
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031427
Npass
NPC67064
Tcmid
38277
Pub Chem
100932293
Tcmbank
TCMBANKIN006473
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H16O8/c1-18(2)11(24-17(20)26-18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)25-15(9)16/h4-7,11H,8H2,1-3H3/t11-/m1/s1
Mol Wt
360.318
Smiles
CC1(C(OC(=O)O1)COC2=C3C(=C(C4=C2OC(=O)C=C4)OC)C=CO3)C
Mol Log P
3.240600000000002
In Ch Ikey
AUIKCQMXBIJVEL-LLVKDONJSA-N
Num Hdonors
0
Drug Likeness
0.517
Num Hacceptors
8
Isomeric Smiles
CC1([C@H](OC(=O)O1)COC2=C3C(=C(C4=C2OC(=O)C=C4)OC)C=CO3)C
Canonical Smiles
CC1(C(OC(=O)O1)COC2=C3C(=C(C4=C2OC(=O)C=C4)OC)C=CO3)C
Molecular Weight
360.3 g/mol
Molecular Formula
C18H16O8
Molecular Formula
C18H16O8
Num Rotatable Bonds
4