Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 2Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29141
- Core Entity Id
- 35577
- Source Entity Count
- 1
- Preferred Name
- Parthenin
- Name En
- Pubchem Id
- 257275
- Smiles Canonical
- CC1CCC2C(C3(C1(C=CC3=O)O)C)OC(=O)C2=C
- Molecular Formula
- C15H18O4
- Molecular Weight
- 262.3050
- Inchikey
- LLQCRTZROWMVOL-JISBIHODSA-N
- Inchi
- InChI=1S/C15H18O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-8,10,12,18H,2,4-5H2,1,3H3/t8-,10-,12+,14-,15+/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1(C=CC3=O)O)C)OC(=O)C2=C
- Cas Id
- 508-59-8
- Ob Score
- 23.1836
- Mol Logp
- 1.3904
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Parthenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Parthenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Parthenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Parthenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Parthenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3aS,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylene-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,9-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(3aS,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylene-4,5,6,9b-tetrahydro-3aH-azuleno[7,8-d]furan-2,9-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(3aS,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylene-4,5,6,9b-tetrahydro-3aH-azuleno[7,8-d]furan-2,9-quinone
Role
alias
Source
TCMBank
Preferred
No
Name
(3aS,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[7,8-d]furan-2,9-dione
Role
alias
Source
TCMBank
Preferred
No
Name
508-59-8
Role
alias
Source
HERB_v2
Preferred
No
Name
508-59-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
982DJP4W6A
Role
alias
Source
HERB_v2
Preferred
No
Name
982DJP4W6A
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09523
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:7938
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:7938
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40877834
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40877834
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C15H18O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-8,10,12,18H,2,4-5H2,1,3H3/t8-,10-,12+,14-,15+/m0/s
Role
alias
Source
TCMBank
Preferred
No
Name
LMPR01030024
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 85239
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-85239
Role
alias
Source
itcmdb_public
Preferred
No
Name
PARTHENIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
PARTHENIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Parthenicin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Parthenicin
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-982DJP4W6A
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-982DJP4W6A
Role
alias
Source
itcmdb_public
Preferred
No
Name
azuleno[4,5-b]furan-2,9-dione, 3,3a,4,5,6,6a,9a,9b-octahydro-6a-hydroxy-6,9a-dimethyl-3-methylene-, (3aS,6S,6aS,9aS,9bR)-
Role
alias
Source
TCMBank
Preferred
No
Name
parthenin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3aS,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylene-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,9-dione(3aS,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylene-4,5,6,9b-tetrahydro-3aH-azuleno[7,8-d]furan-2,9-dione(3aS,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylene-4,5,6,9b-tetrahydro-3aH-azuleno[7,8-d]furan-2,9-quinone(3aS,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[7,8-d]furan-2,9-dione508-59-8982DJP4W6AC09523CHEBI:7938DTXSID40877834InChI=1/C15H18O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-8,10,12,18H,2,4-5H2,1,3H3/t8-,10-,12+,14-,15+/m0/sLMPR01030024NSC 85239NSC-85239PARTHENIN [MI]ParthenicinUNII-982DJP4W6Aazuleno[4,5-b]furan-2,9-dione, 3,3a,4,5,6,6a,9a,9b-octahydro-6a-hydroxy-6,9a-dimethyl-3-methylene-, (3aS,6S,6aS,9aS,9bR)-
Cross References
Trusted external identifiers retained for this final record.
Cas
508-59-8
Herb
HBIN038875
Tcmid
16662
Tcmsp
MOL011721
Sym Map
SMIT12590
Pub Chem
257275442288
Tcmbank
TCMBANKIN026654
Etcm Ingredient
Parthenin
Itcmdb Generated
ITX-INGREDIENT-7E3D62A1E962
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H18O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-8,10,12,18H,2,4-5H2,1,3H3/t8-,10-,12+,14-,15+/m0/s1
Mol Wt
262.305
Cas Id
508-59-8
Smiles
CC1CCC2C(C3(C1(C=CC3=O)O)C)OC(=O)C2=C
Mol Log P
1.3904
Version
v1,v2
In Ch Ikey
LLQCRTZROWMVOL-JISBIHODSA-N
Ob Score
23.18355323.1835532923.184
Suppress
0
Num Hdonors
1
Drug Likeness
0.529
Num Hacceptors
4
Isomeric Smiles
C[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1(C=CC3=O)O)C)OC(=O)C2=C
Molecule Weight
262.33
Canonical Smiles
CC1CCC2C(C3(C1(C=CC3=O)O)C)OC(=O)C2=C
Herb Alias Names
508-59-8ParthenicinUNII-982DJP4W6A982DJP4W6ANSC 85239PARTHENIN [MI]CHEBI:7938DTXSID40877834NSC-85239
Molecular Weight
262.120
Molecular Weight
262.3
Molecular Formula
C15H18O4
Molecular Formula
C15H18O4
Molecular Formula
C15H18O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.903
Quantitative Estimate Of Drug Likeness（Qed）
0.529