Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11061
- Core Entity Id
- 15459
- Source Entity Count
- 1
- Preferred Name
- Apetalicacid
- Name En
- Pubchem Id
- 3012916
- Smiles Canonical
- CCCC(CC(=O)O)C1=C2C(=C(C3=C1OC(C(C3=O)C)C)O)C=CC(O2)(C)C
- Molecular Formula
- C22H28O6
- Molecular Weight
- 388.4600
- Inchikey
- JZWLSXINEVHWEP-OJRHAOMCSA-N
- Inchi
- InChI=1S/C22H28O6/c1-6-7-13(10-15(23)24)16-20-14(8-9-22(4,5)28-20)19(26)17-18(25)11(2)12(3)27-21(16)17/h8-9,11-13,26H,6-7,10H2,1-5H3,(H,23,24)/t11-,12+,13?/m1/s1
- Isomeric Smiles
- CCCC(CC(=O)O)C1=C2C(=C(C3=C1O[C@H]([C@H](C3=O)C)C)O)C=CC(O2)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.5345
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7690
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Apetalic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Apetalicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Apetalicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
apetalicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-((2S,3R)-5-Hydroxy-2,3,8,8-tetramethyl-4-oxo-3,4-dihydro-2H, 8H-benzo[1,2-b:5,4-b]dipyran-10-yl)-hexanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-((2S,3R)-5-Hydroxy-2,3,8,8-tetramethyl-4-oxo-3,4-dihydro-2H, 8H-benzo[1,2-b:5,4-b]dipyran-10-yl)-hexanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(7R,8S)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(7R,8S)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Apetalic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Apetalic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoapetalicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isoapetalicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(R,7S,8S)-7,8-Dihydro-5-hydroxy-2,2,7,8-tetramethyl-6-oxo--propyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-10-propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(7R,8R)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
34366-34-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962380
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5185558
Role
alias
Source
HERB_v2
Preferred
No
Name
Calofolic acid E
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501347347
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9781
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoapetalic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Apetalic acid3-((2S,3R)-5-Hydroxy-2,3,8,8-tetramethyl-4-oxo-3,4-dihydro-2H, 8H-benzo[1,2-b:5,4-b]dipyran-10-yl)-hexanoic acid3-[(7R,8S)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoic acidIsoapetalicacid(R,7S,8S)-7,8-Dihydro-5-hydroxy-2,2,7,8-tetramethyl-6-oxo--propyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-10-propanoic acid3-[(7R,8R)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoic acid34366-34-2AKOS032962380CHEMBL5185558Calofolic acid EDTXSID501347347FS-9781Isoapetalic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016400HBIN030434
Tcmid
147011227
Pub Chem
301291691895379
Tcmbank
TCMBANKIN020383TCMBANKIN015983
Etcm Ingredient
Apetalic acid
Itcmdb Generated
ITX-INGREDIENT-D4CC4C91BA79
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H28O6/c1-6-7-13(10-15(23)24)16-20-14(8-9-22(4,5)28-20)19(26)17-18(25)11(2)12(3)27-21(16)17/h8-9,11-13,26H,6-7,10H2,1-5H3,(H,23,24)/t11-,12+,13?/m1/s1
Mol Wt
388.4600000000002
Smiles
CCCC(CC(=O)O)C1=C2C(=C(C3=C1OC(C(C3=O)C)C)O)C=CC(O2)(C)C
Mol Log P
4.534500000000003
In Ch Ikey
JZWLSXINEVHWEP-OJRHAOMCSA-N
Num Hdonors
2
Drug Likeness
0.769
Num Hacceptors
5
Isomeric Smiles
CCCC(CC(=O)O)C1=C2C(=C(C3=C1O[C@H]([C@H](C3=O)C)C)O)C=CC(O2)(C)C
Canonical Smiles
CCCC(CC(=O)O)C1=C2C(=C(C3=C1OC(C(C3=O)C)C)O)C=CC(O2)(C)C
Herb Alias Names
Apetalic acid3-[(7R,8S)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoic acid3-((2S,3R)-5-Hydroxy-2,3,8,8-tetramethyl-4-oxo-3,4-dihydro-2H, 8H-benzo[1,2-b:5,4-b]dipyran-10-yl)-hexanoic acid
Molecular Weight
388.190
Molecular Weight
388.5 g/mol
Molecular Formula
C22H28O6
Molecular Formula
C22H28O6
Molecular Formula
C22H28O6
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.914
Quantitative Estimate Of Drug Likeness（Qed）
0.769