Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13460
- Core Entity Id
- 18131
- Source Entity Count
- 1
- Preferred Name
- Callicarpone
- Name En
- Pubchem Id
- 118701297
- Smiles Canonical
- CC1(CCCC2(C1CC(=O)C3=C2C(=O)C4C(C3)(O4)C(C)(C)O)C)C
- Molecular Formula
- C20H28O4
- Molecular Weight
- 332.4400
- Inchikey
- USEISAATSWUIGG-MVHCQYFOSA-N
- Inchi
- InChI=1S/C20H28O4/c1-17(2)7-6-8-19(5)13(17)9-12(21)11-10-20(18(3,4)23)16(24-20)15(22)14(11)19/h13,16,23H,6-10H2,1-5H3/t13-,16+,19-,20-/m0/s1
- Isomeric Smiles
- C[C@]12CCCC([C@@H]1CC(=O)C3=C2C(=O)[C@@H]4[C@](C3)(O4)C(C)(C)O)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.9697
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Callicarpone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Callicarpone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Callicarpone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
callicarpone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,7S,12S,14S)-12-(2-Hydroxypropan-2-yl)-2,6,6-trimethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-1(10)-ene-9,15-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,7S,12S,14S)-12-(2-Hydroxypropan-2-yl)-2,6,6-trimethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-1(10)-ene-9,15-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09067
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09067
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3321
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3321
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106021
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106021
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,7S,12S,14S)-12-(2-Hydroxypropan-2-yl)-2,6,6-trimethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-1(10)-ene-9,15-dioneC09067CHEBI:3321Q27106021
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019390
Tcmid
2976
Sym Map
SMIT22790
Pub Chem
118701297442007
Tcmbank
TCMBANKIN033481
Itcmdb Generated
ITX-INGREDIENT-001EEA3CFF95
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H28O4/c1-17(2)7-6-8-19(5)13(17)9-12(21)11-10-20(18(3,4)23)16(24-20)15(22)14(11)19/h13,16,23H,6-10H2,1-5H3/t13-,16+,19-,20-/m0/s1
Mol Wt
332.4400000000001
Smiles
CC1(CCCC2(C1CC(=O)C3=C2C(=O)C4C(C3)(O4)C(C)(C)O)C)C
Mol Log P
2.969700000000001
Version
v2
In Ch Ikey
USEISAATSWUIGG-MVHCQYFOSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.75
Num Hacceptors
4
Isomeric Smiles
C[C@]12CCCC([C@@H]1CC(=O)C3=C2C(=O)[C@@H]4[C@](C3)(O4)C(C)(C)O)(C)C
Canonical Smiles
CC1(CCCC2(C1CC(=O)C3=C2C(=O)C4C(C3)(O4)C(C)(C)O)C)C
Herb Alias Names
(2S,7S,12S,14S)-12-(2-Hydroxypropan-2-yl)-2,6,6-trimethyl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadec-1(10)-ene-9,15-dioneC09067CHEBI:3321Q27106021
Molecular Weight
332.4 g/mol
Molecular Formula
C20H28O4
Molecular Formula
C20H28O4
Num Rotatable Bonds
1