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
- 13737
- Core Entity Id
- 18438
- Source Entity Count
- 1
- Preferred Name
- Carabrone
- Name En
- Pubchem Id
- 11776781
- Smiles Canonical
- CC(=O)CCC1C2C1(CC3C(C2)C(=C)C(=O)O3)C
- Molecular Formula
- C15H20O3
- Molecular Weight
- 248.3220
- Inchikey
- AGIQIKMGJVLKMA-NLRWUALESA-N
- Inchi
- InChI=1S/C15H20O3/c1-8(16)4-5-11-12-6-10-9(2)14(17)18-13(10)7-15(11,12)3/h10-13H,2,4-7H2,1,3H3/t10-,11+,12+,13-,15-/m1/s1
- Isomeric Smiles
- CC(=O)CC[C@H]1[C@H]2[C@@]1(C[C@@H]3[C@H](C2)C(=C)C(=O)O3)C
- Cas Id
- 1748-81-8
- Ob Score
- 22.6579
- Mol Logp
- 2.4995
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5690
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Carabrone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Carabrone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Carabrone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Carabrone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
carabrone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3aR,4aS,5S,5aR,6aR)-5a-methyl-3-methylidene-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aR,4aS,5S,5aR,6aR)-5a-methyl-3-methylidene-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aR,4aS,5S,5aR,6aR)-Octahydro-5a-methyl-3-methylene-5-(3-oxobutyl)-2H-cyclopropa[f]benzofuran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aR,4aS,5S,5aR,6aR)-Octahydro-5a-methyl-3-methylene-5-(3-oxobutyl)-2H-cyclopropa[f]benzofuran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1748-81-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
1748-81-8
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-Cyclopropa(f)benzofuran-2-one, octahydro-5a-methyl-3-methylene-5-(3-oxobutyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-Cyclopropa(f)benzofuran-2-one, octahydro-5a-methyl-3-methylene-5-(3-oxobutyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-Cyclopropa[f]benzofuran-2-one, octahydro-5a-methyl-3-methylene-5-(3-oxobutyl)-, (3aR,4aS,5S,5aR,6aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-Cyclopropa[f]benzofuran-2-one, octahydro-5a-methyl-3-methylene-5-(3-oxobutyl)-, (3aR,4aS,5S,5aR,6aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 1880
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 1880
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3315226
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3315226
Role
alias
Source
itcmdb_public
Preferred
No
Name
Carabron
Role
alias
Source
HERB_v2
Preferred
No
Name
Carabron
Role
alias
Source
itcmdb_public
Preferred
No
Name
Caropesia Lactone
Role
alias
Source
HERB_v2
Preferred
No
Name
Caropesia Lactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_001642
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_001642
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3aR,4aS,5S,5aR,6aR)-5a-methyl-3-methylidene-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one(3aR,4aS,5S,5aR,6aR)-Octahydro-5a-methyl-3-methylene-5-(3-oxobutyl)-2H-cyclopropa[f]benzofuran-2-one1748-81-82H-Cyclopropa(f)benzofuran-2-one, octahydro-5a-methyl-3-methylene-5-(3-oxobutyl)-2H-Cyclopropa[f]benzofuran-2-one, octahydro-5a-methyl-3-methylene-5-(3-oxobutyl)-, (3aR,4aS,5S,5aR,6aR)-CCRIS 1880CHEMBL3315226CarabronCaropesia LactoneMEGxp0_001642
Cross References
Trusted external identifiers retained for this final record.
Cas
1748-81-8
Herb
HBIN019703
Tcmid
3147
Tcmsp
MOL005981
Sym Map
SMIT07664
Tcm Id
197645897
Pub Chem
1177678112302425137705422146157621164879321484
Tcmbank
TCMBANKIN001142
Etcm Ingredient
Carabrone
Itcmdb Generated
ITX-INGREDIENT-077CEE66A1FC
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H20O3/c1-8(16)4-5-11-12-6-10-9(2)14(17)18-13(10)7-15(11,12)3/h10-13H,2,4-7H2,1,3H3/t10-,11+,12+,13-,15-/m1/s1
Mol Wt
248.3219999999999
Cas Id
1748-81-8
Smiles
CC(=O)CCC1C2C1(CC3C(C2)C(=C)C(=O)O3)C
Mol Log P
2.4995
Version
v1,v2
In Ch Ikey
AGIQIKMGJVLKMA-NLRWUALESA-N
Ob Score
22.6579179622.65791822.658
Suppress
0
Num Hdonors
0
Drug Likeness
0.569
Num Hacceptors
3
Isomeric Smiles
CC(=O)CC[C@H]1[C@H]2[C@@]1(C[C@@H]3[C@H](C2)C(=C)C(=O)O3)C
Molecule Weight
248.35
Canonical Smiles
CC(=O)CCC1C2C1(CC3C(C2)C(=C)C(=O)O3)C
Herb Alias Names
1748-81-8Carabron(3aR,4aS,5S,5aR,6aR)-5a-methyl-3-methylidene-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one2H-Cyclopropa[f]benzofuran-2-one, octahydro-5a-methyl-3-methylene-5-(3-oxobutyl)-, (3aR,4aS,5S,5aR,6aR)-CCRIS 1880(3aR,4aS,5S,5aR,6aR)-Octahydro-5a-methyl-3-methylene-5-(3-oxobutyl)-2H-cyclopropa[f]benzofuran-2-oneCaropesia Lactone2H-Cyclopropa(f)benzofuran-2-one, octahydro-5a-methyl-3-methylene-5-(3-oxobutyl)-MEGxp0_001642CHEMBL3315226
Molecular Weight
248.140
Molecular Weight
248.32
Molecular Formula
C15H20O3
Molecular Formula
C15H20O3
Molecular Formula
C15H20O3
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.802
Quantitative Estimate Of Drug Likeness（Qed）
0.569