Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13472
- Core Entity Id
- 18144
- Source Entity Count
- 1
- Preferred Name
- Calolongicacid
- Name En
- Pubchem Id
- 3012918
- Smiles Canonical
- CCCC(CC(=O)O)C1=C2C(=C3C(=C1O)C(=O)C(C(O3)C)C)C=CC(O2)(C)C
- Molecular Formula
- C22H28O6
- Molecular Weight
- 388.4600
- Inchikey
- MXFUJXIOAUPXPT-VYAYZGMFSA-N
- Inchi
- InChI=1S/C22H28O6/c1-6-7-13(10-15(23)24)16-19(26)17-18(25)11(2)12(3)27-20(17)14-8-9-22(4,5)28-21(14)16/h8-9,11-13,26H,6-7,10H2,1-5H3,(H,23,24)/t11-,12-,13?/m0/s1
- Isomeric Smiles
- CCCC(CC(=O)O)C1=C2C(=C3C(=C1O)C(=O)[C@H]([C@@H](O3)C)C)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
Calolongicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Calolongicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
calolongicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-((2S,3S)-5-Hydroxy-2,3,8,8-tetramethyl-4-oxo-3,4-dihydro-2H, 8H-benzo[1,2-b:4,3-b]dipyran-6-yl)-hexanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-((2S,3S)-5-Hydroxy-2,3,8,8-tetramethyl-4-oxo-3,4-dihydro-2H, 8H-benzo[1,2-b:4,3-b]dipyran-6-yl)-hexanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(2S,3S)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]hexanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(2S,3S)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]hexanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Calolongic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Calolongic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Structural isomer of isoapetalic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Structural isomer of isoapetalic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isocalolongicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isocalolongicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isocalolongic acid
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-((2S,3S)-5-Hydroxy-2,3,8,8-tetramethyl-4-oxo-3,4-dihydro-2H, 8H-benzo[1,2-b:4,3-b]dipyran-6-yl)-hexanoic acid3-[(2S,3S)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]hexanoic acidCalolongic acidStructural isomer of isoapetalic acidIsocalolongicacidIsocalolongic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019403HBIN030544
Npass
NPC174859
Tcmid
298811300
Pub Chem
3012918133556375
Tcmbank
TCMBANKIN006442TCMBANKIN019980
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H28O6/c1-6-7-13(10-15(23)24)16-19(26)17-18(25)11(2)12(3)27-20(17)14-8-9-22(4,5)28-21(14)16/h8-9,11-13,26H,6-7,10H2,1-5H3,(H,23,24)/t11-,12-,13?/m0/s1
Mol Wt
388.4600000000002
Smiles
CCCC(CC(=O)O)C1=C2C(=C3C(=C1O)C(=O)C(C(O3)C)C)C=CC(O2)(C)C
Mol Log P
4.534500000000003
In Ch Ikey
MXFUJXIOAUPXPT-VYAYZGMFSA-N
Num Hdonors
2
Drug Likeness
0.769
Num Hacceptors
5
Isomeric Smiles
CCCC(CC(=O)O)C1=C2C(=C3C(=C1O)C(=O)[C@H]([C@@H](O3)C)C)C=CC(O2)(C)C
Canonical Smiles
CCCC(CC(=O)O)C1=C2C(=C3C(=C1O)C(=O)C(C(O3)C)C)C=CC(O2)(C)C
Herb Alias Names
Calolongic acidStructural isomer of isoapetalic acid3-[(2S,3S)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]hexanoic acid3-((2S,3S)-5-Hydroxy-2,3,8,8-tetramethyl-4-oxo-3,4-dihydro-2H, 8H-benzo[1,2-b:4,3-b]dipyran-6-yl)-hexanoic acid
Molecular Weight
388.5 g/mol
Molecular Formula
C22H28O6
Molecular Formula
C22H28O6
Num Rotatable Bonds
5