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
- 9372
- Core Entity Id
- 13584
- Source Entity Count
- 1
- Preferred Name
- Acanthospermolide
- Name En
- Pubchem Id
- 5358491
- Smiles Canonical
- CC1=CC2C(C(C(C(=CCC1)C=O)OC)OC(=O)C(C)C)C(=C)C(=O)O2
- Molecular Formula
- C20H26O6
- Molecular Weight
- 362.4220
- Inchikey
- SKCDPGIEMVQDCR-DEUWJHJESA-N
- Inchi
- InChI=1S/C20H26O6/c1-11(2)19(22)26-18-16-13(4)20(23)25-15(16)9-12(3)7-6-8-14(10-21)17(18)24-5/h8-11,15-18H,4,6-7H2,1-3,5H3/b12-9+,14-8-
- Isomeric Smiles
- C/C/1=C\C2C(C(C(/C(=C\CC1)/C=O)OC)OC(=O)C(C)C)C(=C)C(=O)O2
- Cas Id
- Ob Score
- Mol Logp
- 2.5324
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acanthospermolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Acanthospermolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acanthospermolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
acanthospermolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEBI:229042
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229042
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC255989
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC255989
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3aS,4S,5S,6E,10E,11aR)-6-formyl-5-methoxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3aS,4S,5S,6E,10E,11aR)-6-formyl-5-methoxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(6E,10E)-6-ormyl-5-methoxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]uran-4-yl] 2-methylpropanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(6E,10E)-6-ormyl-5-methoxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]uran-4-yl] 2-methylpropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEBI:229042NSC255989[(3aS,4S,5S,6E,10E,11aR)-6-formyl-5-methoxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate[(6E,10E)-6-ormyl-5-methoxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]uran-4-yl] 2-methylpropanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014355
Tcmid
90
Tcm Id
214527244
Pub Chem
535849193959096
Tcmbank
TCMBANKIN014700
Etcm Ingredient
Acanthospermolide
Itcmdb Generated
ITX-INGREDIENT-BBA1FFDCD69C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H26O6/c1-11(2)19(22)26-18-16-13(4)20(23)25-15(16)9-12(3)7-6-8-14(10-21)17(18)24-5/h8-11,15-18H,4,6-7H2,1-3,5H3/b12-9+,14-8-
Mol Wt
362.4220000000001
Smiles
CC1=CC2C(C(C(C(=CCC1)C=O)OC)OC(=O)C(C)C)C(=C)C(=O)O2
Mol Log P
2.532400000000001
In Ch Ikey
SKCDPGIEMVQDCR-DEUWJHJESA-N
Num Hdonors
0
Drug Likeness
0.331
Num Hacceptors
6
Isomeric Smiles
C/C/1=C\C2C(C(C(/C(=C\CC1)/C=O)OC)OC(=O)C(C)C)C(=C)C(=O)O2
Canonical Smiles
CC1=CC2C(C(C(C(=CCC1)C=O)OC)OC(=O)C(C)C)C(=C)C(=O)O2
Herb Alias Names
CHEBI:229042[(3aS,4S,5S,6E,10E,11aR)-6-formyl-5-methoxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoateNSC255989NSC-255989[(6E,10E)-6-ormyl-5-methoxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]uran-4-yl] 2-methylpropanoate
Molecular Weight
362.170
Molecular Weight
362.4 g/mol
Molecular Formula
C20H26O6
Molecular Formula
C20H26O6
Molecular Formula
C20H26O6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.853
Quantitative Estimate Of Drug Likeness（Qed）
0.331