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
- 22633
- Core Entity Id
- 28342
- Source Entity Count
- 1
- Preferred Name
- Isoglochidiolide
- Name En
- Pubchem Id
- 21577088
- Smiles Canonical
- C1C(C=CC2(C1OC(=O)C2)C34CC(C=CC3=CC(=O)O4)O)O
- Molecular Formula
- C16H16O6
- Molecular Weight
- 304.2980
- Inchikey
- MNYIUJSJKZPDLL-SCYJSFNGSA-N
- Inchi
- InChI=1S/C16H16O6/c17-10-3-4-15(8-14(20)21-12(15)6-10)16-7-11(18)2-1-9(16)5-13(19)22-16/h1-5,10-12,17-18H,6-8H2/t10-,11+,12-,15+,16+/m0/s1
- Isomeric Smiles
- C1[C@H](C=C[C@@]2([C@H]1OC(=O)C2)[C@@]34C[C@@H](C=CC3=CC(=O)O4)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.1519
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoglochidiolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoglochidiolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isoglochidiolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3a,7'a(6H,2'H)-Bibenzofuran)-2,2'(3H)-dione, 6',7,7',7a-tetrahydro-6,6'-dihydroxy-, (3aS,6R,6'S,7aS,7'aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
(3a,7'a(6H,2'H)-Bibenzofuran)-2,2'(3H)-dione, 6',7,7',7a-tetrahydro-6,6'-dihydroxy-, (3aS,6R,6'S,7aS,7'aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6S,7aR)-7a-((3aS,6R,7aS)-6-hydroxy-2-oxo-3,6,7,7a-tetrahydro-1-benzofuran-3a-yl)-6-hydroxy-6,7-dihydro-1-benzofuran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6S,7aR)-7a-((3aS,6R,7aS)-6-hydroxy-2-oxo-3,6,7,7a-tetrahydro-1-benzofuran-3a-yl)-6-hydroxy-6,7-dihydro-1-benzofuran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
769954-42-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
769954-42-9
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3a,7'a(6H,2'H)-Bibenzofuran)-2,2'(3H)-dione, 6',7,7',7a-tetrahydro-6,6'-dihydroxy-, (3aS,6R,6'S,7aS,7'aR)-(6S,7aR)-7a-((3aS,6R,7aS)-6-hydroxy-2-oxo-3,6,7,7a-tetrahydro-1-benzofuran-3a-yl)-6-hydroxy-6,7-dihydro-1-benzofuran-2-one769954-42-9
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030771
Npass
NPC134771
Tcmid
11439
Pub Chem
21577088
Tcmbank
TCMBANKIN046123
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H16O6/c17-10-3-4-15(8-14(20)21-12(15)6-10)16-7-11(18)2-1-9(16)5-13(19)22-16/h1-5,10-12,17-18H,6-8H2/t10-,11+,12-,15+,16+/m0/s1
Mol Wt
304.298
Smiles
C1C(C=CC2(C1OC(=O)C2)C34CC(C=CC3=CC(=O)O4)O)O
Mol Log P
0.1519
In Ch Ikey
MNYIUJSJKZPDLL-SCYJSFNGSA-N
Mol2 Path
/TCM_database/2007_3d_all/11442.mol2
Reference
4286
Num Hdonors
2
Drug Likeness
0.529
Num Hacceptors
6
Isomeric Smiles
C1[C@H](C=C[C@@]2([C@H]1OC(=O)C2)[C@@]34C[C@@H](C=CC3=CC(=O)O4)O)O
Canonical Smiles
C1C(C=CC2(C1OC(=O)C2)C34CC(C=CC3=CC(=O)O4)O)O
Herb Alias Names
769954-42-9(3a,7'a(6H,2'H)-Bibenzofuran)-2,2'(3H)-dione, 6',7,7',7a-tetrahydro-6,6'-dihydroxy-, (3aS,6R,6'S,7aS,7'aR)-(6S,7aR)-7a-((3aS,6R,7aS)-6-hydroxy-2-oxo-3,6,7,7a-tetrahydro-1-benzofuran-3a-yl)-6-hydroxy-6,7-dihydro-1-benzofuran-2-one(6S,7aR)-7a-[(3aS,6R,7aS)-6-hydroxy-2-oxo-3,6,7,7a-tetrahydro-1-benzofuran-3a-yl]-6-hydroxy-6,7-dihydro-1-benzofuran-2-one
Molecular Weight
304.29 g/mol
Molecular Formula
C16H16O6
Molecular Formula
C16H16O6
Num Rotatable Bonds
1