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
- 9870
- Core Entity Id
- 14139
- Source Entity Count
- 1
- Preferred Name
- Aguerin a
- Name En
- Pubchem Id
- 354589
- Smiles Canonical
- CC(C)C(=O)OC1CC(=C)C2CC(C(=C)C2C3C1C(=C)C(=O)O3)O
- Molecular Formula
- C19H24O5
- Molecular Weight
- 332.3960
- Inchikey
- KCMNJMYYSFJSAZ-XIZJWTTESA-N
- Inchi
- InChI=1S/C19H24O5/c1-8(2)18(21)23-14-6-9(3)12-7-13(20)10(4)15(12)17-16(14)11(5)19(22)24-17/h8,12-17,20H,3-7H2,1-2H3/t12?,13-,14?,15?,16?,17+/m0/s1
- Isomeric Smiles
- CC(C)C(=O)OC1CC(=C)C2C[C@@H](C(=C)C2[C@@H]3C1C(=C)C(=O)O3)O
- Cas Id
- Ob Score
- Mol Logp
- 2.1651
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aguerin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aguerin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
aguerin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3AR,4S,6ar,8S,9ar,9BR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-dodecahydroazuleno(4,5-b)furan-4-yl 2-methylpropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(3AR,4S,6ar,8S,9ar,9BR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-4-yl 2-methylpropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
68370-46-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
68370-46-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Azuleno[4, propanoic acid deriv.
Role
alias
Source
itcmdb_public
Preferred
No
Name
Azuleno[4, propanoic acid deriv.
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID20277752
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID20277752
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80326639
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80326639
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC606744
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC606744
Role
alias
Source
HERB_v2
Preferred
No
Name
[(8S,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(8S,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3AR,4S,6ar,8S,9ar,9BR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-dodecahydroazuleno(4,5-b)furan-4-yl 2-methylpropanoic acid(3AR,4S,6ar,8S,9ar,9BR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-4-yl 2-methylpropanoic acid68370-46-7Azuleno[4, propanoic acid deriv.DTXCID20277752DTXSID80326639NSC606744[(8S,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014918
Tcmid
32644
Pub Chem
354589
Tcmbank
TCMBANKIN007031
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H24O5/c1-8(2)18(21)23-14-6-9(3)12-7-13(20)10(4)15(12)17-16(14)11(5)19(22)24-17/h8,12-17,20H,3-7H2,1-2H3/t12?,13-,14?,15?,16?,17+/m0/s1
Mol Wt
332.3960000000001
Smiles
CC(C)C(=O)OC1CC(=C)C2CC(C(=C)C2C3C1C(=C)C(=O)O3)O
Mol Log P
2.1651
In Ch Ikey
KCMNJMYYSFJSAZ-XIZJWTTESA-N
Num Hdonors
1
Drug Likeness
0.477
Num Hacceptors
5
Isomeric Smiles
CC(C)C(=O)OC1CC(=C)C2C[C@@H](C(=C)C2[C@@H]3C1C(=C)C(=O)O3)O
Canonical Smiles
CC(C)C(=O)OC1CC(=C)C2CC(C(=C)C2C3C1C(=C)C(=O)O3)O
Herb Alias Names
DTXSID8032663968370-46-7[(8S,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate((8S,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno(4,5-b)furan-4-yl) 2-methylpropanoate(3AR,4S,6ar,8S,9ar,9BR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-dodecahydroazuleno(4,5-b)furan-4-yl 2-methylpropanoic acid(3AR,4S,6ar,8S,9ar,9BR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-4-yl 2-methylpropanoic acidDTXCID20277752Azuleno[4, propanoic acid deriv.NSC606744
Molecular Weight
332.4 g/mol
Molecular Formula
C19H24O5
Molecular Formula
C19H24O5
Num Rotatable Bonds
2