Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 11Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7980
- Core Entity Id
- 12044
- Source Entity Count
- 1
- Preferred Name
- (6s)-1-isopropyl-3-isopropylidene-6-methyl-6-vinylcyclohexene
- Name En
- Pubchem Id
- 80048
- Smiles Canonical
- CC(C)C1=CC(=C(C)C)CCC1(C)C=C
- Molecular Formula
- C15H24
- Molecular Weight
- 204.3570
- Inchikey
- QDUJKDRUFBJYSQ-OAHLLOKOSA-N
- Inchi
- InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10,12H,1,8-9H2,2-6H3/t15-/m1/s1
- Isomeric Smiles
- CC(C)C1=CC(=C(C)C)CC[C@@]1(C)C=C
- Cas Id
- 5951-67-7
- Ob Score
- 21.7230
- Mol Logp
- 4.8913
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(6S)-1-Isopropyl-3-Isopropylidene-6-Methyl-6-Vinylcyclohexene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(6S)-1-isopropyl-3-isopropylidene-6-methyl-6-vinylcyclohexene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(6s)-1-isopropyl-3-isopropylidene-6-methyl-6-vinylcyclohexene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(6s)-1-isopropyl-3-isopropylidene-6-methyl-6-vinylcyclohexene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(6S)-6-ethenyl-6-methyl-1-propan-2-yl-3-propan-2-ylidenecyclohexene
Role
alias
Source
HERB_v2
Preferred
No
Name
(6S)-6-ethenyl-6-methyl-1-propan-2-yl-3-propan-2-ylidenecyclohexene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-6-Ethenyl-6-methyl-1-(1-methylethyl)-3-(1-methylethylidene)cyclohexene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-6-Ethenyl-6-methyl-1-(1-methylethyl)-3-(1-methylethylidene)cyclohexene
Role
alias
Source
HERB_v2
Preferred
No
Name
.alpha.-Elemene
Role
alias
Source
itcmdb_public
Preferred
No
Name
5951-67-7
Role
alias
Source
HERB_v2
Preferred
No
Name
5951-67-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
79BY281T5Y
Role
alias
Source
HERB_v2
Preferred
No
Name
79BY281T5Y
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexene, 6-ethenyl-6-methyl-1-(1-methylethyl)-3-(1-methylethylidene)-, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexene, 6-ethenyl-6-methyl-1-(1-methylethyl)-3-(1-methylethylidene)-, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
ELEMENE, ALPHA
Role
alias
Source
HERB_v2
Preferred
No
Name
ELEMENE, ALPHA
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-79BY281T5Y
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-79BY281T5Y
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Elemene
Role
alias
Source
HERB_v2
Preferred
No
Name
o-Menth-2-ene, 4-isopropylidene-1-vinyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
o-Menth-2-ene, 4-isopropylidene-1-vinyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alpha-Elemene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
alpha-elemene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6S)-1-isopropyl-3-isopropylidene-6-methyl-6-vinyl-cyclohexene
Role
alias
Source
TCMBank
Preferred
No
Name
(6S)-6-ethenyl-6-methyl-1-propan-2-yl-3-propan-2-ylidene-cyclohexene
Role
alias
Source
TCMBank
Preferred
No
Name
α- elemene
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(6S)-6-ethenyl-6-methyl-1-propan-2-yl-3-propan-2-ylidenecyclohexene(S)-6-Ethenyl-6-methyl-1-(1-methylethyl)-3-(1-methylethylidene)cyclohexene.alpha.-Elemene5951-67-779BY281T5YCyclohexene, 6-ethenyl-6-methyl-1-(1-methylethyl)-3-(1-methylethylidene)-, (S)-ELEMENE, ALPHAUNII-79BY281T5Yalpha-Elemeneo-Menth-2-ene, 4-isopropylidene-1-vinyl-(6S)-1-isopropyl-3-isopropylidene-6-methyl-6-vinyl-cyclohexene(6S)-6-ethenyl-6-methyl-1-propan-2-yl-3-propan-2-ylidene-cyclohexeneα- elemene
Cross References
Trusted external identifiers retained for this final record.
Cas
5951-67-7
Herb
HBIN012788HBIN015502
Npass
NPC265213
Tcmid
2445934310343453482739858
Tcmsp
MOL004031
Sym Map
SMIT02145SMIT06016
Tcm Id
6928
Pub Chem
80048
Tcmbank
TCMBANKIN059170
Etcm Ingredient
(6S)-1-isopropyl-3-isopropylidene-6-methyl-6-vinylcyclohexene
Itcmdb Generated
ITX-INGREDIENT-47D6B5146830
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10,12H,1,8-9H2,2-6H3/t15-/m1/s1
Mol Wt
204.3569999999999
Cas Id
5951-67-7
Smiles
CC(C)C1=CC(=C(C)C)CCC1(C)C=C
Mol Log P
4.891300000000005
Version
v1,v2
In Ch Ikey
QDUJKDRUFBJYSQ-OAHLLOKOSA-N
Ob Score
21.72321.72300989
Suppress
0
Num Hdonors
0
Drug Likeness
0.562
Num Hacceptors
0
Isomeric Smiles
CC(C)C1=CC(=C(C)C)CC[C@@]1(C)C=C
Molecule Weight
204.39
Canonical Smiles
CC(C)C1=CC(=C(C)C)CCC1(C)C=C
Herb Alias Names
alpha-Elemene5951-67-7.alpha.-ElemeneUNII-79BY281T5YELEMENE, ALPHAo-Menth-2-ene, 4-isopropylidene-1-vinyl-79BY281T5Y(S)-6-Ethenyl-6-methyl-1-(1-methylethyl)-3-(1-methylethylidene)cyclohexene(6S)-6-ethenyl-6-methyl-1-propan-2-yl-3-propan-2-ylidenecyclohexeneCyclohexene, 6-ethenyl-6-methyl-1-(1-methylethyl)-3-(1-methylethylidene)-, (S)-
Molecular Weight
204.190
Molecular Weight
204.35 g/mol
Molecular Formula
C15H24
Molecular Formula
C15H24
Molecular Formula
C15H24
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.201
Quantitative Estimate Of Drug Likeness（Qed）
0.562