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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37568
- Core Entity Id
- 56583
- Source Entity Count
- 1
- Preferred Name
- 1,10-epoxy-11-guaiene
- Name En
- Pubchem Id
- 5317143
- Smiles Canonical
- CC1CCC23C1CC(CCC2(O3)C)C(=C)C
- Molecular Formula
- C15H24O
- Molecular Weight
- 220.3560
- Inchikey
- OQZCYVPJJHEMSP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H24O/c1-10(2)12-6-7-14(4)15(16-14)8-5-11(3)13(15)9-12/h11-13H,1,5-9H2,2-4H3
- Isomeric Smiles
- CC1CCC23C1CC(CCC2(O3)C)C(=C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.9364
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4820
- Polar Surface Area
- 12.5300
- Molecular Volume
- 208.8800
- Alogp
- 3.6520
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(?)-1,10-Epoxy-Guaia-11-Ene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-1,10-Epoxy-guaia-11-ene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-1,10-epoxy-guaia-11-ene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-1,10-epoxy-guaia-11-ene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-1,10-epoxy-guaia-11-ene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(−)-1,10-Epoxy-Guaia-11-Ene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,10-epoxy-11-guaiene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,10-epoxy-11-guaiene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,10-epoxy-11-guaiene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
沉香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHEN XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
EagIewood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Eaglewood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-1,10-Epoxy-guaia-11-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-1,10-Epoxy-guaia-11-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,9-dimethyl-6-prop-1-en-2-yl-2-oxatricyclo[6.3.0.01,3]undecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,9-dimethyl-6-prop-1-en-2-yl-2-oxatricyclo[6.3.0.01,3]undecane
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228917
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228917
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(?)-1,10-Epoxy-Guaia-11-Ene(-)-1,10-Epoxy-guaia-11-ene(−)-1,10-Epoxy-Guaia-11-Ene沉香CHEN XIANGEagIewoodEaglewood3,9-dimethyl-6-prop-1-en-2-yl-2-oxatricyclo[6.3.0.01,3]undecaneCHEBI:228917
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000234HBIN000239HBIN000240
Npass
NPC208025NPC323689
Tcmid
257817100
Sym Map
SMIT15283SMIT19900
Tcm Id
9645
Pub Chem
5317143
Tcmbank
TCMBANKIN009037TCMBANKIN019683TCMBANKIN033473TCMBANKIN060570
Etcm Ingredient
(-)-1,10-Epoxy-guaia-11-ene
Itcmdb Generated
ITX-INGREDIENT-215DA69CACB6ITX-INGREDIENT-382909F90B86ITX-INGREDIENT-4EFEA1978EC0ITX-INGREDIENT-A4BCB5213068
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.625
Jx
1.86773
Jy
1.90241
Bic
0.85335
Cic
0.375
Phi
2.11696
Sic
0.90625
Log D
3.652
Sc 0
16
Sc 1
18
Sc 2
30
Type
Other ingredients
Alog P
3.652
Chi 0
11.552
Chi 1
7.4846
Chi 2
7.7945
In Ch I
InChI=1S/C15H24O/c1-10(2)12-6-7-14(4)15(16-14)8-5-11(3)13(15)9-12/h11-13H,1,5-9H2,2-4H3
Mol Wt
220.3559999999999
Pmi X
101.29
Energy
113.72
Sc 3 C
12
Sc 3 P
42
Smiles
CC1CCC23C1CC(CCC2(O3)C)C(=C)C[C@]12([H])[C@]3([C@@](C([H])([H])[H])(O3)C([H])([H])C([H])([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C1([H])[H])C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[H]
Zagreb
96
Chi 3 C
2.05556
Chi 3 P
6.6147
Chi V 0
10.8829
Chi V 1
6.83993
Chi V 2
6.6625
Kappa 1
11.1111
Kappa 2
3.26666
Kappa 3
1.44444
Mol Log P
3.936400000000003
Sc 3 Ch
1
Version
v1v2
Alog P Mr
66.22
Chi 3 Ch
0.17677
Dipole X
2.10484
Dipole Y
1.31511
Dipole Z
-0.49419
Iac Mean
1.10586
In Ch Ikey
OQZCYVPJJHEMSP-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
沉香
Admet Bbb
0.834
Chi V 3 C
1.51384
Chi V 3 P
5.62098
Es Sum D O
0
Es Sum T N
0
E Adj Equ
223.978
E Adj Mag
354.413
Hba Count
1
Hbd Count
0
Iac Total
44.2347
Jurs Rasa
0.93691
Jurs Rncg
0.3954
Jurs Rncs
9.57476
Jurs Rpcg
0.51338
Jurs Rpcs
0
Jurs Rpsa
0.06308
Jurs Sasa
383.848
Jurs Tasa
359.633
Jurs Tpsa
24.215
Num Atoms
16
Num Bonds
18
Num Rings
3
Shadow Xy
56.0439
Shadow Xz
37.2045
Shadow Yz
38.3402
Shadow Nu
1.61727
Tcm Name2
CHEN XIANG
V Adj Equ
149.984
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/2807.mol2/TCM_database/2007_3d_all/07101.mol2
Reference
13
Chi V 3 Ch
0.10206
Dipole Mag
2.53063
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
6.225
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.829
Kappa 2 Am
3.12784
Kappa 3 Am
1.37079
Num Hdonors
0
Num Chains
4
Num Rings3
1
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
1
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
4.179
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.388
Es Sum S Ch3
6.97
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-362.11
Jurs Dpsa 3
26.5484
Jurs Fnsa 1
0.97168
Jurs Fnsa 2
-0.89072
Jurs Fnsa 3
-0.06646
Jurs Fpsa 1
0.02831
Jurs Fpsa 2
0.00555
Jurs Fpsa 3
0.0027
Jurs Pnsa 1
372.979
Jurs Pnsa 2
-341.9
Jurs Pnsa 3
-25.5099
Jurs Ppsa 1
10.8687
Jurs Ppsa 3
1.0385
Jurs Wnsa 1
143.167
Jurs Wnsa 2
-131.238
Jurs Wnsa 3
-9.79192
Jurs Wpsa 1
4.17191
Jurs Wpsa 3
0.39862
Num Pi Bonds
0
Tcm Name En
EagIewoodEaglewood
Admet Psa 2 D
8.93
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
6.525
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.387
Es Sum Sss Nh
0
Es Sum Ssss C
0.489
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
3.653
Admet Ext Ppb
-1.13864
Drug Likeness
0.482
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
1
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
13
Organic Count
16
Rad Of Gyration
1.91537
Shadow Xyfrac
0.64373
Shadow Xzfrac
0.69112
Shadow Yzfrac
0.70946
Strain Energy
11.5
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
220.183
Molecular Sasa
397.227
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.31258
Shadow Ylength
9.34877
Shadow Zlength
5.78055
Admet Bbb Level
0
Isomeric Smiles
CC1CCC23C1CC(CCC2(O3)C)C(=C)C
Molecular Savol
337.135
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.84813
Admet Solubility
-4.971
Canonical Smiles
CC1CCC23C1CC(CCC2(O3)C)C(=C)C
Herb Alias Names
(-)-1,10-Epoxy-guaia-11-eneCHEBI:2289173,9-dimethyl-6-prop-1-en-2-yl-2-oxatricyclo[6.3.0.01,3]undecane
Minimized Energy
102.22
Molecular Weight
220.180
Molecular Volume
208.88
Molecular Weight
220.35220.35 g/mol
Molecule Formula
C15H24O
Num Macro Chains
0
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
22.682
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.89
Admet Ext Hepatotoxic
-6.23527
Admet Unknown Alog P98
0
Molecular Surface Area
247.59
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
12.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.057
Admet Ext Ppb Applicability#Md
9.77559
Fda Maximum Daily Dose (Fdamdd)
0.445
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.2334
Admet Ext Ppb Applicability#Mdpvalue
0.947255
Molecular Fractional Polar Surface Area
0.05
Admet Ext Hepatotoxic Applicability#Md
11.1453
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.014215
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.003865
Quantitative Estimate Of Drug Likeness（Qed）
0.482