Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39375
- Core Entity Id
- 73041
- Source Entity Count
- 1
- Preferred Name
- 1beta-hydroxy-alantolactone
- Name En
- Pubchem Id
- 71573444
- Smiles Canonical
- CC1CCC(C2(C1=CC3C(C2)OC(=O)C3=C)C)O
- Molecular Formula
- C15H20O3
- Molecular Weight
- 248.3220
- Inchikey
- FRNIMDDQCZHAFA-SCFTVSGOSA-N
- Inchi
- InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h6,8,10,12-13,16H,2,4-5,7H2,1,3H3/t8-,10+,12+,13+,15+/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@H]([C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)C3=C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.2114
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1beta-hydroxy-alantolactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1beta-hydroxy-alantolactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3aR,5S,8R,8aR,9aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aR,5S,8R,8aR,9aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1I(2)-Hydroxyalantolactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1I(2)-Hydroxyalantolactone
Role
alias
Source
HERB_v2
Preferred
No
Name
1beta-Hydroxyalantolactone
Role
alias
Source
HERB_v2
Preferred
No
Name
1beta-Hydroxyalantolactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
68776-47-6
Role
alias
Source
HERB_v2
Preferred
No
Name
68776-47-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:192839
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:192839
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4082171
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4082171
Role
alias
Source
itcmdb_public
Preferred
No
Name
GWC62NA7PP
Role
alias
Source
HERB_v2
Preferred
No
Name
GWC62NA7PP
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydroxyalantolactone, 1beta-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydroxyalantolactone, 1beta-
Role
alias
Source
HERB_v2
Preferred
No
Name
IJ-5
Role
alias
Source
HERB_v2
Preferred
No
Name
IJ-5
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3aR,5S,8R,8aR,9aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one1I(2)-Hydroxyalantolactone1beta-Hydroxyalantolactone68776-47-6CHEBI:192839CHEMBL4082171GWC62NA7PPHydroxyalantolactone, 1beta-IJ-5
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002408
Npass
NPC135942
Tcmid
9769
Sym Map
SMIT15803
Pub Chem
71573444
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h6,8,10,12-13,16H,2,4-5,7H2,1,3H3/t8-,10+,12+,13+,15+/m0/s1
Mol Wt
248.3219999999999
Mol Log P
2.211400000000001
In Ch Ikey
FRNIMDDQCZHAFA-SCFTVSGOSA-N
Num Hdonors
1
Drug Likeness
0.406
Num Hacceptors
3
Isomeric Smiles
C[C@H]1CC[C@H]([C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)C3=C)C)O
Canonical Smiles
CC1CCC(C2(C1=CC3C(C2)OC(=O)C3=C)C)O
Herb Alias Names
1beta-Hydroxyalantolactone68776-47-6IJ-5CHEMBL4082171(3aR,5S,8R,8aR,9aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one(3aR,5S,8R,8aR,9aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo(f)(1)benzofuran-2-oneGWC62NA7PP1I(2)-HydroxyalantolactoneHydroxyalantolactone, 1beta-CHEBI:192839
Molecular Formula
C15H20O3
Num Rotatable Bonds
0