Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Reference: 1Target: 6Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19601
- Core Entity Id
- 24969
- Source Entity Count
- 1
- Preferred Name
- Gaillardin
- Name En
- Pubchem Id
- 267247
- Smiles Canonical
- CC1=CC2C(CC3C1C(CC3(C)O)OC(=O)C)C(=C)C(=O)O2
- Molecular Formula
- C17H22O5
- Molecular Weight
- 306.3580
- Inchikey
- UTPGJEROJZHISI-DFGCRIRUSA-N
- Inchi
- InChI=1S/C17H22O5/c1-8-5-13-11(9(2)16(19)22-13)6-12-15(8)14(21-10(3)18)7-17(12,4)20/h5,11-15,20H,2,6-7H2,1,3-4H3/t11-,12-,13+,14+,15-,17-/m1/s1
- Isomeric Smiles
- CC1=C[C@H]2[C@H](C[C@@H]3[C@@H]1[C@H](C[C@@]3(C)O)OC(=O)C)C(=C)C(=O)O2
- Cas Id
- 14682-46-3
- Ob Score
- 15.9864
- Mol Logp
- 1.7530
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4540
- Polar Surface Area
- 72.8000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,4-dihydroxy-9,11(13)-guaiadien-12,8-olide; (1beta,2alpha,4alpha,5alpha,8alpha)-form,2-ac
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,4-dihydroxy-9,11(13)-guaiadien-12,8-olide; (1beta,2alpha,4alpha,5alpha,8alpha)-form,2-ac
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gaillardin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gaillardin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gaillardin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gaillardin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gaillardin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(8-hydroxy-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-6-yl) acetate
Role
alias
Source
TCMBank
Preferred
No
Name
14682-46-3
Role
alias
Source
HERB_v2
Preferred
No
Name
14682-46-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
14682-46-3
Role
alias
Source
TCMBank
Preferred
No
Name
25873-32-9
Role
alias
Source
TCMBank
Preferred
No
Name
5-HYDROXY-5,8-DIMETHYL-3-METHYLIDENE-2-OXO-3AH,4H,4AH,6H,7H,7AH,9AH-AZULENO[6,5-B]FURAN-7-YL ACETATE
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L7KNV
Role
alias
Source
TCMBank
Preferred
No
Name
C09455
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09455
Role
alias
Source
HERB_v2
Preferred
No
Name
C09455
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:5240
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5240
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL490386
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL490386
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70295941
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70295941
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90309978
Role
alias
Source
TCMBank
Preferred
No
Name
Gaillardin
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 106394
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC106394
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC106394
Role
alias
Source
TCMBank
Preferred
No
Name
NSC220533
Role
alias
Source
TCMBank
Preferred
No
Name
PLENIRADIN ACETATE
Role
alias
Source
TCMBank
Preferred
No
Name
[(3aS,5aS,6S,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate
Role
alias
Source
TCMBank
Preferred
No
Name
[(3aS,5aS,6S,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3aS,5aS,6S,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate
Role
alias
Source
TCMBank
Preferred
No
Name
[(3aS,5aS,6S,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3aS,5aS,6S,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-6-yl] ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid [(3aS,5aS,6S,8R,8aR,9aR)-8-hydroxy-2-keto-5,8-dimethyl-1-methylene-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[5,6-d]furan-6-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid [(3aS,5aS,6S,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-6-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,4-dihydroxy-9,11(13)-guaiadien-12,8-olide; (1beta,2alpha,4alpha,5alpha,8alpha)-form,2-ac(8-hydroxy-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-6-yl) acetate14682-46-325873-32-95-HYDROXY-5,8-DIMETHYL-3-METHYLIDENE-2-OXO-3AH,4H,4AH,6H,7H,7AH,9AH-AZULENO[6,5-B]FURAN-7-YL ACETATEAC1L7KNVC09455CHEBI:5240CHEMBL490386DTXSID70295941DTXSID90309978NSC 106394NSC106394NSC220533PLENIRADIN ACETATE[(3aS,5aS,6S,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate[(3aS,5aS,6S,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate[(3aS,5aS,6S,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-6-yl] ethanoateacetic acid [(3aS,5aS,6S,8R,8aR,9aR)-8-hydroxy-2-keto-5,8-dimethyl-1-methylene-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[5,6-d]furan-6-yl] esteracetic acid [(3aS,5aS,6S,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-6-yl] ester
Cross References
Trusted external identifiers retained for this final record.
Cas
14682-46-3
Herb
HBIN004330HBIN026983
Npass
NPC213078
Tcmid
8046
Tcmsp
MOL013020
Sym Map
SMIT01426SMIT13726
Tcm Id
2265542248894
Pub Chem
267247
Tcmbank
TCMBANKIN000061
Etcm Ingredient
Gaillardin
Itcmdb Generated
ITX-INGREDIENT-5751D0B30E87
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H22O5/c1-8-5-13-11(9(2)16(19)22-13)6-12-15(8)14(21-10(3)18)7-17(12,4)20/h5,11-15,20H,2,6-7H2,1,3-4H3/t11-,12-,13+,14+,15-,17-/m1/s1
Mol Wt
306.3580000000001
Cas Id
14682-46-3
Smiles
CC1=CC2C(CC3C1C(CC3(C)O)OC(=O)C)C(=C)C(=O)O2
Mol Log P
1.753
Version
v1,v2
In Ch Ikey
UTPGJEROJZHISI-DFGCRIRUSA-N
Ob Score
15.98637514
Suppress
1
Num Hdonors
1
Drug Likeness
0.454
Num Hacceptors
5
Isomeric Smiles
CC1=C[C@H]2[C@H](C[C@@H]3[C@@H]1[C@H](C[C@@]3(C)O)OC(=O)C)C(=C)C(=O)O2
Molecule Weight
306.39
Canonical Smiles
CC1=CC2C(CC3C1C(CC3(C)O)OC(=O)C)C(=C)C(=O)O2
Molecular Weight
306.150
Molecular Weight
306.4 g/mol
Molecule Formula
C17H22O5
Molecular Formula
C17H22O5
Molecular Formula
C17H22O5
Molecular Formula
C17H22O5
Num Rotatable Bonds
1
Link Ingredient Id
1426.0
Fda Maximum Daily Dose (Fdamdd)
0.292
Quantitative Estimate Of Drug Likeness（Qed）
0.454