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
- 9365
- Core Entity Id
- 13576
- Source Entity Count
- 1
- Preferred Name
- Acantholide
- Name En
- Pubchem Id
- 101967126
- Smiles Canonical
- CC1=CC2C(C(C(C(=CCC1)C=O)OC(=O)C(C)C)O)C(=C)C(=O)O2
- Molecular Formula
- C19H24O6
- Molecular Weight
- 348.3950
- Inchikey
- MWYCMNPDBWRCKB-VRPNJRMNSA-N
- Inchi
- InChI=1S/C19H24O6/c1-10(2)18(22)25-17-13(9-20)7-5-6-11(3)8-14-15(16(17)21)12(4)19(23)24-14/h7-10,14-17,21H,4-6H2,1-3H3/b11-8-,13-7-/t14-,15+,16+,17+/m1/s1
- Isomeric Smiles
- C/C/1=C/[C@@H]2[C@@H]([C@@H]([C@H](/C(=C\CC1)/C=O)OC(=O)C(C)C)O)C(=C)C(=O)O2
- Cas Id
- Ob Score
- Mol Logp
- 1.8783
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acantholide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Acantholide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acantholide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
acantholide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
72548-16-4
Role
alias
Source
HERB_v2
Preferred
No
Name
72548-16-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040747756
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040747756
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 277282
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 277282
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propanoic acid, 2-methyl-, 6-formyl-2,3,3a,4,5,8,9,11a-octahydro-4-hydroxy-10-methyl-3-methylene-2-oxocyclodeca(b)furan-5-yl ester, (3aR-(3aR*,4S*,5S*,6E,10E,11aR*))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propanoic acid, 2-methyl-, 6-formyl-2,3,3a,4,5,8,9,11a-octahydro-4-hydroxy-10-methyl-3-methylene-2-oxocyclodeca(b)furan-5-yl ester, (3aR-(3aR*,4S*,5S*,6E,10E,11aR*))-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
72548-16-4AKOS040747756NSC 277282Propanoic acid, 2-methyl-, 6-formyl-2,3,3a,4,5,8,9,11a-octahydro-4-hydroxy-10-methyl-3-methylene-2-oxocyclodeca(b)furan-5-yl ester, (3aR-(3aR*,4S*,5S*,6E,10E,11aR*))-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014346
Tcmid
84
Tcm Id
214507246
Pub Chem
1019671266436290
Tcmbank
TCMBANKIN004230
Etcm Ingredient
Acantholide
Itcmdb Generated
ITX-INGREDIENT-F04E28E23844
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H24O6/c1-10(2)18(22)25-17-13(9-20)7-5-6-11(3)8-14-15(16(17)21)12(4)19(23)24-14/h7-10,14-17,21H,4-6H2,1-3H3/b11-8-,13-7-/t14-,15+,16+,17+/m1/s1
Mol Wt
348.3950000000001
Smiles
CC1=CC2C(C(C(C(=CCC1)C=O)OC(=O)C(C)C)O)C(=C)C(=O)O2
Mol Log P
1.8783
In Ch Ikey
MWYCMNPDBWRCKB-VRPNJRMNSA-N
Num Hdonors
1
Drug Likeness
0.362
Num Hacceptors
6
Isomeric Smiles
C/C/1=C/[C@@H]2[C@@H]([C@@H]([C@H](/C(=C\CC1)/C=O)OC(=O)C(C)C)O)C(=C)C(=O)O2
Canonical Smiles
CC1=CC2C(C(C(C(=CCC1)C=O)OC(=O)C(C)C)O)C(=C)C(=O)O2
Herb Alias Names
72548-16-4NSC 277282AKOS040747756Propanoic acid, 2-methyl-, 6-formyl-2,3,3a,4,5,8,9,11a-octahydro-4-hydroxy-10-methyl-3-methylene-2-oxocyclodeca(b)furan-5-yl ester, (3aR-(3aR*,4S*,5S*,6E,10E,11aR*))-
Molecular Weight
348.160
Molecular Weight
348.4 g/mol
Molecular Formula
C19H24O6
Molecular Formula
C19H24O6
Molecular Formula
C19H24O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.885
Quantitative Estimate Of Drug Likeness（Qed）
0.362