Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 12Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10831
- Core Entity Id
- 15202
- Source Entity Count
- 1
- Preferred Name
- Angustibalin
- Name En
- Pubchem Id
- 442142
- Smiles Canonical
- CC1CC2C(C(C3(C1C=CC3=O)C)OC(=O)C)C(=C)C(=O)O2
- Molecular Formula
- C17H20O5
- Molecular Weight
- 304.3420
- Inchikey
- DCNRYQODUSSOKC-HKHYKUHTSA-N
- Inchi
- InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12-,14-,15+,17+/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C)C(=C)C(=O)O2
- Cas Id
- Ob Score
- Mol Logp
- 1.8171
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Angustibalin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Angustibalin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
angustibalin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10180-86-6
Role
alias
Source
HERB_v2
Preferred
No
Name
10180-86-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-O-acetylhelenalin
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-O-acetylhelenalin
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2723
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2723
Role
alias
Source
HERB_v2
Preferred
No
Name
HELANIN ACETATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
HELANIN ACETATE
Role
alias
Source
HERB_v2
Preferred
No
Name
Helenalin 6-acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Helenalin 6-acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Helenalin acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Helenalin acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000728543
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000728543
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR000445656
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR000445656
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
10180-86-66-O-acetylhelenalinCHEBI:2723HELANIN ACETATEHelenalin 6-acetateHelenalin acetateMLS000728543SMR000445656[(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016133
Npass
NPC150978
Tcm Id
213916773
Pub Chem
442142
Tcmbank
TCMBANKIN017893
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12-,14-,15+,17+/m1/s1
Mol Wt
304.342
Smiles
CC1CC2C(C(C3(C1C=CC3=O)C)OC(=O)C)C(=C)C(=O)O2
Mol Log P
1.8171
In Ch Ikey
DCNRYQODUSSOKC-HKHYKUHTSA-N
Num Hdonors
0
Drug Likeness
0.546
Num Hacceptors
5
Isomeric Smiles
C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C)C(=C)C(=O)O2
Canonical Smiles
CC1CC2C(C(C3(C1C=CC3=O)C)OC(=O)C)C(=C)C(=O)O2
Herb Alias Names
Helenalin acetate10180-86-66-O-acetylhelenalinHELANIN ACETATEHelenalin 6-acetate[(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetateMLS000728543CHEBI:2723SMR000445656
Molecular Weight
304.34 g/mol
Molecular Formula
C17H20O5
Molecular Formula
C17H20O5
Num Rotatable Bonds
1