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
- 13438
- Core Entity Id
- 18105
- Source Entity Count
- 1
- Preferred Name
- Caledonicacid
- Name En
- Pubchem Id
- 16077643
- Smiles Canonical
- CCCC(CC(=O)O)C1=C(C(C(=O)C2=C1OC(C(C2=O)C)C)(CC=C(C)C)CC=C(C)C)O
- Molecular Formula
- C27H38O6
- Molecular Weight
- 458.5950
- Inchikey
- BBUJNTPSMHETTM-PWCSWUJKSA-N
- Inchi
- InChI=1S/C27H38O6/c1-8-9-19(14-20(28)29)21-24-22(23(30)17(6)18(7)33-24)26(32)27(25(21)31,12-10-15(2)3)13-11-16(4)5/h10-11,17-19,31H,8-9,12-14H2,1-7H3,(H,28,29)/t17-,18-,19?/m1/s1
- Isomeric Smiles
- CCCC(CC(=O)O)C1=C(C(C(=O)C2=C1O[C@@H]([C@H](C2=O)C)C)(CC=C(C)C)CC=C(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 5.8492
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.3320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Caledonic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Caledonicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Caledonicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
苏格兰胡桐
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SU GE LAN HU TONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Caledonian Beautyleaf*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-8-propanoic acid, 3,4,6,7-tetrahydro-5-hydroxy-2,3-dimethyl-6,6-bis(3-methyl-2-butenyl)-4,7-dioxo-b-propyl-, (2R,3R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-8-propanoic acid, 3,4,6,7-tetrahydro-5-hydroxy-2,3-dimethyl-6,6-bis(3-methyl-2-butenyl)-4,7-dioxo-b-propyl-, (2R,3R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(2R,3R)-5-hydroxy-2,3-dimethyl-6,6-bis(3-methylbut-2-enyl)-4,7-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(2R,3R)-5-hydroxy-2,3-dimethyl-6,6-bis(3-methylbut-2-enyl)-4,7-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Caledonic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Caledonic acid
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Caledonic acid苏格兰胡桐SU GE LAN HU TONGCaledonian Beautyleaf*2H-1-Benzopyran-8-propanoic acid, 3,4,6,7-tetrahydro-5-hydroxy-2,3-dimethyl-6,6-bis(3-methyl-2-butenyl)-4,7-dioxo-b-propyl-, (2R,3R)-3-[(2R,3R)-5-hydroxy-2,3-dimethyl-6,6-bis(3-methylbut-2-enyl)-4,7-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019370
Npass
NPC258001
Tcmid
2961
Pub Chem
16077643
Tcmbank
TCMBANKIN004064TCMBANKIN006836
Itcmdb Generated
ITX-INGREDIENT-2DADA0948ABC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H38O6/c1-8-9-19(14-20(28)29)21-24-22(23(30)17(6)18(7)33-24)26(32)27(25(21)31,12-10-15(2)3)13-11-16(4)5/h10-11,17-19,31H,8-9,12-14H2,1-7H3,(H,28,29)/t17-,18-,19?/m1/s1
Mol Wt
458.5950000000003
Smiles
CCCC(CC(=O)O)C1=C(C(C(=O)C2=C1OC(C(C2=O)C)C)(CC=C(C)C)CC=C(C)C)O
Mol Log P
5.849200000000006
In Ch Ikey
BBUJNTPSMHETTM-PWCSWUJKSA-N
Tcm Name
苏格兰胡桐
Tcm Name2
SU GE LAN HU TONG
Mol2 Path
/TCM_database/2007_3d_all/02961.mol2
Reference
5489
Num Hdonors
2
Tcm Name En
Caledonian Beautyleaf*
Drug Likeness
0.332
Num Hacceptors
5
Isomeric Smiles
CCCC(CC(=O)O)C1=C(C(C(=O)C2=C1O[C@@H]([C@H](C2=O)C)C)(CC=C(C)C)CC=C(C)C)O
Canonical Smiles
CCCC(CC(=O)O)C1=C(C(C(=O)C2=C1OC(C(C2=O)C)C)(CC=C(C)C)CC=C(C)C)O
Herb Alias Names
Caledonic acid2H-1-Benzopyran-8-propanoic acid, 3,4,6,7-tetrahydro-5-hydroxy-2,3-dimethyl-6,6-bis(3-methyl-2-butenyl)-4,7-dioxo-b-propyl-, (2R,3R)-3-[(2R,3R)-5-hydroxy-2,3-dimethyl-6,6-bis(3-methylbut-2-enyl)-4,7-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid
Molecular Weight
458.6 g/mol
Molecular Formula
C27H38O6
Molecular Formula
C27H38O6
Num Rotatable Bonds
9