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
- 13519
- Core Entity Id
- 18196
- Source Entity Count
- 1
- Preferred Name
- Camarinic acid
- Name En
- Pubchem Id
- 101916317
- Smiles Canonical
- CC1CC(C2(CCC3(C(=CCC4C3(CCC5C46CCC(C5(C)C)(OC6)O)C)C2C1C)C)C(=O)O)OC(=O)C
- Molecular Formula
- C32H48O6
- Molecular Weight
- 528.7300
- Inchikey
- BVPSHWDVSJULFR-XQBPNQHDSA-N
- Inchi
- InChI=1S/C32H48O6/c1-18-16-24(38-20(3)33)31(26(34)35)14-12-28(6)21(25(31)19(18)2)8-9-23-29(28,7)11-10-22-27(4,5)32(36)15-13-30(22,23)17-37-32/h8,18-19,22-25,36H,9-17H2,1-7H3,(H,34,35)/t18-,19+,22?,23+,24-,25+,28-,29-,30-,31-,32-/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@H]([C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@]46CC[C@](C5(C)C)(OC6)O)C)[C@@H]2[C@H]1C)C)C(=O)O)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 5.9691
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Camarinic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Camarinic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Camarinic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
camarinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2S,6S,7S,8R,10R,11S,14S,15R,18R,20S)-10-(Acetyloxy)-20-hydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo(18.2.2.0,.0,.0,.0,)tetracos-4-ene-11-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S,6S,7S,8R,10R,11S,14S,15R,18R,20S)-10-(Acetyloxy)-20-hydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.0,.0,.0,.0,]tetracos-4-ene-11-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2S,6S,7S,8R,10R,11S,14S,15R,20R)-10-acetyloxy-20-hydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo(18.2.2.01,18.02,15.05,14.06,11)tetracos-4-ene-11-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S,6S,7S,8R,10R,11S,14S,15R,20R)-10-acetyloxy-20-hydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
163565-67-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
163565-67-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL499596
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL499596
Role
alias
Source
itcmdb_public
Preferred
No
Name
camarinicacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,2S,6S,7S,8R,10R,11S,14S,15R,18R,20S)-10-(Acetyloxy)-20-hydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo(18.2.2.0,.0,.0,.0,)tetracos-4-ene-11-carboxylate(1S,2S,6S,7S,8R,10R,11S,14S,15R,18R,20S)-10-(Acetyloxy)-20-hydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.0,.0,.0,.0,]tetracos-4-ene-11-carboxylate(1S,2S,6S,7S,8R,10R,11S,14S,15R,20R)-10-acetyloxy-20-hydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo(18.2.2.01,18.02,15.05,14.06,11)tetracos-4-ene-11-carboxylic acid(1S,2S,6S,7S,8R,10R,11S,14S,15R,20R)-10-acetyloxy-20-hydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid163565-67-1CHEMBL499596camarinicacid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019454
Tcmid
302630719
Pub Chem
10191631744583717
Tcmbank
TCMBANKIN013114
Etcm Ingredient
Camarinic acid
Itcmdb Generated
ITX-INGREDIENT-97FFF1284BC1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H48O6/c1-18-16-24(38-20(3)33)31(26(34)35)14-12-28(6)21(25(31)19(18)2)8-9-23-29(28,7)11-10-22-27(4,5)32(36)15-13-30(22,23)17-37-32/h8,18-19,22-25,36H,9-17H2,1-7H3,(H,34,35)/t18-,19+,22?,23+,24-,25+,28-,29-,30-,31-,32-/m1/s1
Mol Wt
528.7300000000002
Smiles
CC1CC(C2(CCC3(C(=CCC4C3(CCC5C46CCC(C5(C)C)(OC6)O)C)C2C1C)C)C(=O)O)OC(=O)C
Mol Log P
5.969100000000005
In Ch Ikey
BVPSHWDVSJULFR-XQBPNQHDSA-N
Num Hdonors
2
Drug Likeness
0.339
Num Hacceptors
5
Isomeric Smiles
C[C@@H]1C[C@H]([C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@]46CC[C@](C5(C)C)(OC6)O)C)[C@@H]2[C@H]1C)C)C(=O)O)OC(=O)C
Canonical Smiles
CC1CC(C2(CCC3(C(=CCC4C3(CCC5C46CCC(C5(C)C)(OC6)O)C)C2C1C)C)C(=O)O)OC(=O)C
Herb Alias Names
(1S,2S,6S,7S,8R,10R,11S,14S,15R,18R,20S)-10-(Acetyloxy)-20-hydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo(18.2.2.0,.0,.0,.0,)tetracos-4-ene-11-carboxylate(1S,2S,6S,7S,8R,10R,11S,14S,15R,18R,20S)-10-(Acetyloxy)-20-hydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.0,.0,.0,.0,]tetracos-4-ene-11-carboxylate(1S,2S,6S,7S,8R,10R,11S,14S,15R,20R)-10-acetyloxy-20-hydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo(18.2.2.01,18.02,15.05,14.06,11)tetracos-4-ene-11-carboxylic acid(1S,2S,6S,7S,8R,10R,11S,14S,15R,20R)-10-acetyloxy-20-hydroxy-7,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acidCHEMBL499596163565-67-1
Molecular Weight
528.350
Molecular Weight
528.7 g/mol
Molecular Formula
C32H48O6
Molecular Formula
C32H48O6
Molecular Formula
C32H48O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.702
Quantitative Estimate Of Drug Likeness（Qed）
0.339