Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26704
- Core Entity Id
- 32872
- Source Entity Count
- 1
- Preferred Name
- Moxartenolide
- Name En
- Pubchem Id
- 10020253
- Smiles Canonical
- CC=C(C)C(=O)OC1CC(=C2C(C3C1C(=C)C(=O)O3)C(=CC2=O)C)C
- Molecular Formula
- C20H22O5
- Molecular Weight
- 342.3910
- Inchikey
- SOUHOZAOAMAEFT-NUSGDSOSSA-N
- Inchi
- InChI=1S/C20H22O5/c1-6-9(2)19(22)24-14-8-11(4)15-13(21)7-10(3)16(15)18-17(14)12(5)20(23)25-18/h6-7,14,16-18H,5,8H2,1-4H3/b9-6-/t14-,16?,17+,18+/m0/s1
- Isomeric Smiles
- C/C=C(/C)\C(=O)O[C@H]1CC(=C2C([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=CC2=O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.8276
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5700
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Moxartenolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Moxartenolide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Moxartenolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Moxartenolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
moxartenolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(3aR,4S,9bR)-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3aR,4S,9bR)-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
moxartenolide
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
[(3aR,4S,9bR)-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035809
Tcmid
14994
Sym Map
SMIT16767
Tcm Id
119351193617282172832537
Pub Chem
10020253
Tcmbank
TCMBANKIN008730
Etcm Ingredient
Moxartenolide
Itcmdb Generated
ITX-INGREDIENT-B97528E0D6E7
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H22O5/c1-6-9(2)19(22)24-14-8-11(4)15-13(21)7-10(3)16(15)18-17(14)12(5)20(23)25-18/h6-7,14,16-18H,5,8H2,1-4H3/b9-6-/t14-,16?,17+,18+/m0/s1
Mol Wt
342.3910000000001
Smiles
CC=C(C)C(=O)OC1CC(=C2C(C3C1C(=C)C(=O)O3)C(=CC2=O)C)C
Mol Log P
2.827600000000001
Version
v1,v2
In Ch Ikey
SOUHOZAOAMAEFT-NUSGDSOSSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.57
Num Hacceptors
5
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@H]1CC(=C2C([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=CC2=O)C)C
Canonical Smiles
CC=C(C)C(=O)OC1CC(=C2C(C3C1C(=C)C(=O)O3)C(=CC2=O)C)C
Herb Alias Names
[(3aR,4S,9bR)-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
Molecular Weight
342.150
Molecular Weight
342.4 g/mol
Molecular Formula
C20H22O5
Molecular Formula
C20H22O5
Molecular Formula
C20H22O5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.905
Quantitative Estimate Of Drug Likeness（Qed）
0.569