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
- 16931
- Core Entity Id
- 21989
- Source Entity Count
- 1
- Preferred Name
- (?)-diasesamin-di-gamma-lactone
- Name En
- Pubchem Id
- 101393513
- Smiles Canonical
- C1OC2=C(O1)C=C(C=C2)C3C4C(C(OC4=O)C5=CC6=C(C=C5)OCO6)C(=O)O3
- Molecular Formula
- C20H14O8
- Molecular Weight
- 382.3240
- Inchikey
- APOQDYUENSVQGT-BDXSIMOUSA-N
- Inchi
- InChI=1S/C20H14O8/c21-19-15-16(18(28-19)10-2-4-12-14(6-10)26-8-24-12)20(22)27-17(15)9-1-3-11-13(5-9)25-7-23-11/h1-6,15-18H,7-8H2/t15-,16-,17+,18+/m1/s1
- Isomeric Smiles
- C1OC2=C(O1)C=C(C=C2)[C@H]3[C@H]4[C@H]([C@@H](OC4=O)C5=CC6=C(C=C5)OCO6)C(=O)O3
- Cas Id
- Ob Score
- Mol Logp
- 2.2724
- Num H Donors
- 0
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(?)-diasesamin-di-gamma-lactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-diasesamin-di-gamma-lactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023606
Npass
NPC13422
Tcmid
5375
Pub Chem
101393513
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H14O8/c21-19-15-16(18(28-19)10-2-4-12-14(6-10)26-8-24-12)20(22)27-17(15)9-1-3-11-13(5-9)25-7-23-11/h1-6,15-18H,7-8H2/t15-,16-,17+,18+/m1/s1
Mol Wt
382.3240000000002
Mol Log P
2.2724
In Ch Ikey
APOQDYUENSVQGT-BDXSIMOUSA-N
Num Hdonors
0
Drug Likeness
0.731
Num Hacceptors
8
Isomeric Smiles
C1OC2=C(O1)C=C(C=C2)[C@H]3[C@H]4[C@H]([C@@H](OC4=O)C5=CC6=C(C=C5)OCO6)C(=O)O3
Canonical Smiles
C1OC2=C(O1)C=C(C=C2)C3C4C(C(OC4=O)C5=CC6=C(C=C5)OCO6)C(=O)O3
Molecular Formula
C20H14O8
Num Rotatable Bonds
2