Relationship Network
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12428
- Core Entity Id
- 16984
- Source Entity Count
- 1
- Preferred Name
- Guaiene
- Name En
- Pubchem Id
- 15560252
- Smiles Canonical
- CC1CCC(=C(C)C)CC2=C1CCC2C
- Molecular Formula
- C15H24
- Molecular Weight
- 204.3570
- Inchikey
- GIBQERSGRNPMEH-RYUDHWBXSA-N
- Inchi
- InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-12H,5-9H2,1-4H3
- Isomeric Smiles
- CC1CCC(=C(C)C)CC2=C1CCC2C
- Cas Id
- 88-84-6
- Ob Score
- 24.3760
- Mol Logp
- 4.8693
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(1S,4S)-7-Isopropylidene-1,4-Dimethyl-2,3,4,5,6,8-Hexahydro-1H-Azulene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Beta-Guaiene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Guaiene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1S,4S)-7-Isopropylidene-1,4-Dimethyl-2,3,4,5,6,8-Hexahydro-1H-Azulene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1S,4S)-7-isopropylidene-1,4-dimethyl-2,3,4,5,6,8-hexahydro-1H-azulene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,4S)-7-isopropylidene-1,4-dimethyl-2,3,4,5,6,8-hexahydro-1H-azulene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1s,4s)-7-isopropylidene-1,4-dimethyl-2,3,4,5,6,8-hexahydro-1h-azulene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1s,4s)-7-isopropylidene-1,4-dimethyl-2,3,4,5,6,8-hexahydro-1h-azulene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-Guaiene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Beta-guaiene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta-guaiene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Guaiene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Guaiene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
guaiene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Δ-guaiene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
α-Guaiene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
广藿香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
苍术(茅苍术)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CANG ZHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GUANG HUO XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cablin Potchouli
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Swordlike Atractylodes
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-β-Guaiene
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,4S)-1,4-Dimethyl-7-(propan-2-ylidene)-1,2,3,4,5,6,7,8-octahydroazulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4S)-1,4-Dimethyl-7-(propan-2-ylidene)-1,2,3,4,5,6,7,8-octahydroazulene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4S)-1,4-dimethyl-7-propan-2-ylidene-2,3,4,5,6,8-hexahydro-1H-azulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4S)-1,4-dimethyl-7-propan-2-ylidene-2,3,4,5,6,8-hexahydro-1H-azulene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4S)-1,4-dimethyl-7-propan-2-ylidene-2,3,4,5,6,8-hexahydro-1H-azulene
Role
alias
Source
TCMBank
Preferred
No
Name
.beta.-Guaiene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-dimethyl-7-(propan-2-ylidene)-1,2,3,4,5,6,7,8-octahydroazulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-dimethyl-7-(propan-2-ylidene)-1,2,3,4,5,6,7,8-octahydroazulene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-dimethyl-7-propan-2-ylidene-2,3,4,5,6,8-hexahydro-1H-azulene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-dimethyl-7-propan-2-ylidene-2,3,4,5,6,8-hexahydro-1H-azulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1D018Q907T
Role
alias
Source
HERB_v2
Preferred
No
Name
1D018Q907T
Role
alias
Source
itcmdb_public
Preferred
No
Name
88-84-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
88-84-6
Role
alias
Source
HERB_v2
Preferred
No
Name
Azulene, 1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethylidene)-, (1S-cis)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Azulene, 1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethylidene)-, (1S-cis)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:88873
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:88873
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cis-beta -guainene
Role
alias
Source
HERB_v2
Preferred
No
Name
Cis-beta -guainene
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40859150
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40859150
Role
alias
Source
itcmdb_public
Preferred
No
Name
GUAIENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Guaia-1(5),7(11)-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
Guaia-1(5),7(11)-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Guaiene(Technical)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Guaiene(Technical)
Role
alias
Source
HERB_v2
Preferred
No
Name
Guaiene, beta-
Role
alias
Source
HERB_v2
Preferred
No
Name
Guaiene, beta-
Role
alias
Source
itcmdb_public
Preferred
No
Name
b-Guaiene
Role
alias
Source
itcmdb_public
Preferred
No
Name
b-Guaiene
Role
alias
Source
HERB_v2
Preferred
No
Name
beta -cis-guaiene
Role
alias
Source
HERB_v2
Preferred
No
Name
beta -cis-guaiene
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta -guainene
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta -guainene
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Guaiene
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-guaiene
Role
alias
Source
TCMBank
Preferred
No
Name
δ- guaiene
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,4S)-7-Isopropylidene-1,4-Dimethyl-2,3,4,5,6,8-Hexahydro-1H-AzuleneBeta-GuaieneΔ-guaieneα-Guaiene广藿香苍术(茅苍术)CANG ZHUGUANG HUO XIANGCablin PotchouliSwordlike Atractylodes(+)-β-Guaiene(1S,4S)-1,4-Dimethyl-7-(propan-2-ylidene)-1,2,3,4,5,6,7,8-octahydroazulene(1S,4S)-1,4-dimethyl-7-propan-2-ylidene-2,3,4,5,6,8-hexahydro-1H-azulene.beta.-Guaiene1,4-dimethyl-7-(propan-2-ylidene)-1,2,3,4,5,6,7,8-octahydroazulene1,4-dimethyl-7-propan-2-ylidene-2,3,4,5,6,8-hexahydro-1H-azulene1D018Q907T88-84-6Azulene, 1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethylidene)-, (1S-cis)-CHEBI:88873Cis-beta -guaineneDTXSID40859150Guaia-1(5),7(11)-dieneGuaiene(Technical)Guaiene, beta-b-Guaienebeta -cis-guaienebeta -guaineneδ- guaiene
Cross References
Trusted external identifiers retained for this final record.
Cas
88-84-6
Herb
HBIN003295HBIN018137HBIN028474HBIN049218
Npass
NPC274584NPC2951NPC7057
Tcmid
248693271435855398019041
Tcmsp
MOL000170MOL003393MOL006297MOL007947
Sym Map
SMIT02825SMIT05471SMIT07940SMIT15691SMIT18716
Tcm Id
218716283
Pub Chem
15560252155602536949
Tcmbank
TCMBANKIN004218TCMBANKIN006930TCMBANKIN031225TCMBANKIN038539TCMBANKIN047684
Etcm Ingredient
(1S,4S)-7-isopropylidene-1,4-dimethyl-2,3,4,5,6,8-hexahydro-1H-azuleneguaieneβ-guaieneγ-guaieneδ-Guaiene
Itcmdb Generated
ITX-INGREDIENT-579222382199ITX-INGREDIENT-5892D8A0E92CITX-INGREDIENT-8C8C764A5AE8ITX-INGREDIENT-AC7C7B1CD9ADITX-INGREDIENT-BCC7AAE842D1ITX-INGREDIENT-D4FA10527D88
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-12H,5-9H2,1-4H3InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-12H,5-9H2,1-4H3/t11-,12-/m0/s1
Mol Wt
204.357
Cas Id
88-84-6
Smiles
CC1CCC(=C(C)C)CC2=C1CCC2C
Mol Log P
4.869300000000004
Version
v1v1,v2
In Ch Ikey
GIBQERSGRNPMEH-RYUDHWBXSA-NGIBQERSGRNPMEH-UHFFFAOYSA-N
Ob Score
24.37624.37642424.3764242626.8526.85035326.8503530228.21369728.2136971328.214
Suppress
0
Tcm Name
广藿香苍术(茅苍术)
Tcm Name2
CANG ZHUGUANG HUO XIANG
Mol2 Path
/TCM_database/2007_3d_all/09041.mol2/TCM_database/2007_3d_all/09042.mol2
Reference
2, 660
Num Hdonors
0
Tcm Name En
Cablin PotchouliSwordlike Atractylodes
Drug Likeness
0.494
Num Hacceptors
0
Isomeric Smiles
CC1CCC(=C(C)C)CC2=C1CCC2CC[C@H]1CCC(=C(C)C)CC2=C1CC[C@@H]2C
Molecule Weight
204.39
Canonical Smiles
CC1CCC(=C(C)C)CC2=C1CCC2C
Herb Alias Names
88-84-6beta-GuaieneGuaia-1(5),7(11)-diene.beta.-GuaieneGuaiene, beta-Guaiene(Technical)(1S,4S)-1,4-Dimethyl-7-(propan-2-ylidene)-1,2,3,4,5,6,7,8-octahydroazuleneAzulene, 1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethylidene)-, (1S-cis)-1D018Q907T(1S,4S)-1,4-dimethyl-7-propan-2-ylidene-2,3,4,5,6,8-hexahydro-1H-azulene
Molecular Weight
204.190
Molecular Weight
204.35
Molecule Formula
C15H24
Molecular Formula
C15H24
Molecular Formula
C15H24
Molecular Formula
C15H24
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.0490.3920.8300.9000.908
Quantitative Estimate Of Drug Likeness（Qed）
0.4940.5420.579