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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22423
- Core Entity Id
- 28109
- Source Entity Count
- 1
- Preferred Name
- Isobornyl
- Name En
- Isobornyl Isovalerate
- Pubchem Id
- 23623651
- Smiles Canonical
- CC(C)CC(=O)OC1CC2CCC1(C2(C)C)C
- Molecular Formula
- C15H26O2
- Molecular Weight
- 238.3710
- Inchikey
- MPYYVGIJHREDBO-JMSVASOKSA-N
- Inchi
- InChI=1S/C15H26O2/c1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3
- Isomeric Smiles
- CC(C)CC(=O)OC1CC2CCC1(C2(C)C)C
- Cas Id
- 76-50-6
- Ob Score
- 15.3787
- Mol Logp
- 3.7905
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isobornyl
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isobornyl Isovalerate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Bornyl Isovalerate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Bornyl isovalerate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bornyl isovalerate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isobornyl
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isobornyl
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isobornyl
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isobornyl Isovalerate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isobornyl isovalerate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isobornyl isovalerate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
bornyl isovalerate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
bornyl isovalerate;bornyl isovalerianate;Isobornyl;Isobornyl isovalerate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-methylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Bornyl 3-methylbutyrate
Role
alias
Source
TCMBank
Preferred
No
Name
2-Bornyl isovalerate
Role
alias
Source
TCMBank
Preferred
No
Name
3-methylbutanoic acid (4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-methylbutanoic acid (4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) ester
Role
alias
Source
HERB_v2
Preferred
No
Name
3-methylbutanoic acid [(3R,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
59672-05-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
59672-05-8
Role
alias
Source
HERB_v2
Preferred
No
Name
76-50-6
Role
alias
Source
TCMBank
Preferred
No
Name
76-50-6
Role
alias
Source
HERB_v2
Preferred
No
Name
76-50-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
7779-73-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
7779-73-9
Role
alias
Source
HERB_v2
Preferred
No
Name
A838728
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-04348
Role
alias
Source
TCMBank
Preferred
No
Name
BORNYL ISOVALERATE
Role
alias
Source
HERB_v2
Preferred
No
Name
BORNYL ISOVALERATE
Role
alias
Source
TCMBank
Preferred
No
Name
BORNYL ISOVALERATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bornyl 3-methylbutanoate
Role
alias
Source
TCMBank
Preferred
No
Name
Bornyl isopentanoate
Role
alias
Source
TCMBank
Preferred
No
Name
Bornyl isovalerianate
Role
alias
Source
TCMBank
Preferred
No
Name
Bornyval
Role
alias
Source
HERB_v2
Preferred
No
Name
Bornyval
Role
alias
Source
TCMBank
Preferred
No
Name
Bornyval
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanoic acid, 3-methyl-, (1R,2S,4R)-1,7,7-trimethylbicyclo(2.2.1)hept-2-yl ester, rel-
Role
alias
Source
TCMBank
Preferred
No
Name
Butanoic acid, 3-methyl-, 1,7,7-trimethylbicyclo(2.2.1)hept-2-yl ester, endo-
Role
alias
Source
TCMBank
Preferred
No
Name
Butanoic acid, 3-methyl-, 1,7,7-trimethylbicyclo(2.2.1)hept-2-yl ester, exo-
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanoic acid, 3-methyl-, 1,7,7-trimethylbicyclo(2.2.1)hept-2-yl ester, exo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 200-966-5
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2165
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2166
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 2166
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gynoval
Role
alias
Source
HERB_v2
Preferred
No
Name
Gynoval
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hysterol
Role
alias
Source
TCMBank
Preferred
No
Name
Iso-valerianate de bornyle [French]
Role
alias
Source
TCMBank
Preferred
No
Name
Isobornyl 3-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isobornyl 3-methylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Isobornyl isopentanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isobornyl isopentanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Isobornyl isovalerate
Role
alias
Source
HERB_v2
Preferred
No
Name
Isobornyl isovalerate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isovaleric acid, 2-bornyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Isovaleric acid, 2-bornyl ester (7CI,8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Isovaleric acid, isobornyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isovaleric acid, isobornyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
LS-2588
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 68007
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL309489
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL309489
Role
alias
Source
itcmdb_public
Preferred
No
Name
X58D56297G
Role
alias
Source
itcmdb_public
Preferred
No
Name
X58D56297G
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3R,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] 3-methylbutanoate
Role
alias
Source
TCMBank
Preferred
No
Name
endo-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl 3-methylbutanoate
Role
alias
Source
TCMBank
Preferred
No
Name
endo-3-Methylbutanoic acid 1,7,7-trimethylbicyclo(2.2.1)hept-2-yl ester
Role
alias
Source
TCMBank
Preferred
No
Name
endo-Bornyl isovalerate
Role
alias
Source
TCMBank
Preferred
No
Name
exo-Bornyl isovalerate
Role
alias
Source
HERB_v2
Preferred
No
Name
exo-Bornyl isovalerate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Isobornyl IsovalerateBornyl Isovaleratebornyl isovalerate;bornyl isovalerianate;Isobornyl;Isobornyl isovalerate(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-methylbutanoate2-Bornyl 3-methylbutyrate2-Bornyl isovalerate3-methylbutanoic acid (4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) ester3-methylbutanoic acid [(3R,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] ester59672-05-876-50-67779-73-9A838728AI3-04348Bornyl 3-methylbutanoateBornyl isopentanoateBornyl isovalerianateBornyvalButanoic acid, 3-methyl-, (1R,2S,4R)-1,7,7-trimethylbicyclo(2.2.1)hept-2-yl ester, rel-Butanoic acid, 3-methyl-, 1,7,7-trimethylbicyclo(2.2.1)hept-2-yl ester, endo-Butanoic acid, 3-methyl-, 1,7,7-trimethylbicyclo(2.2.1)hept-2-yl ester, exo-EINECS 200-966-5FEMA No. 2165FEMA No. 2166GynovalHysterolIso-valerianate de bornyle [French]Isobornyl 3-methylbutanoateIsobornyl isopentanoateIsovaleric acid, 2-bornyl esterIsovaleric acid, 2-bornyl ester (7CI,8CI)Isovaleric acid, isobornyl esterLS-2588NSC 68007SCHEMBL309489X58D56297G[(3R,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] 3-methylbutanoateendo-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl 3-methylbutanoateendo-3-Methylbutanoic acid 1,7,7-trimethylbicyclo(2.2.1)hept-2-yl esterendo-Bornyl isovalerateexo-Bornyl isovalerate
Cross References
Trusted external identifiers retained for this final record.
Cas
76-50-67779-73-9
Herb
HBIN018751HBIN018753HBIN030499HBIN030501
Npass
NPC134520NPC256070
Tcmid
2461824627256033607
Tcmsp
MOL004789MOL007427
Sym Map
SMIT00268SMIT02217SMIT02501SMIT06644SMIT24647
Tcm Id
2103361389853
Pub Chem
236236512483209024957336690486609686432702769571219175397998116841
Tcmbank
TCMBANKIN059234
Etcm Ingredient
bornyl isovalerate
Itcmdb Generated
ITX-INGREDIENT-3F9093AAB400ITX-INGREDIENT-E1878FEC0808
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H26O2/c1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3InChI=1S/C15H26O2/c1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3/t11-,12-,15+/m1/s1
Mol Wt
238.3709999999999
Cas Id
76-50-6
Smiles
CC(C)CC(=O)OC1CC2CCC1(C2(C)C)C
Mol Log P
3.790500000000003
Version
v1,v2v2
In Ch Ikey
MPYYVGIJHREDBO-JMSVASOKSA-NMPYYVGIJHREDBO-UHFFFAOYSA-N
Ob Score
15.37871315.3787132815.37917.1988734117.199
Suppress
01
Num Hdonors
0
Drug Likeness
0.699
Num Hacceptors
2
Isomeric Smiles
CC(C)CC(=O)OC1CC2CCC1(C2(C)C)CCC(C)CC(=O)O[C@@H]1C[C@H]2CC[C@@]1(C2(C)C)C
Molecule Weight
238.268|238.41238.41
Canonical Smiles
CC(C)CC(=O)OC1CC2CCC1(C2(C)C)C
Herb Alias Names
Isobornyl isovalerate76-50-67779-73-9Bornyval(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-methylbutanoateIsobornyl 3-methylbutanoate3-methylbutanoic acid (4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) ester59672-05-8SCHEMBL309489
Molecular Weight
238.190
Molecular Weight
238.37
Molecule Formula
C15H26O2
Molecular Formula
C15H26O2
Molecular Formula
C15H26O2
Molecular Formula
C15H26O2
Num Rotatable Bonds
3
Link Ingredient Id
268.0
Fda Maximum Daily Dose (Fdamdd)
0.112
Quantitative Estimate Of Drug Likeness（Qed）
0.699