ITCMDBv1
IngredientID 24690

Linderene acetate

C17H20O3

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 3Ingredient: 1Links: 3
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
24690
Core Entity Id
30636
Source Entity Count
1
Preferred Name
Linderene acetate
Name En
Pubchem Id
497204
Smiles Canonical
CC1=COC2=C1C(C3C(=C)C4CC4C3(C2)C)OC(=O)C
Molecular Formula
C17H20O3
Molecular Weight
272.3440
Inchikey
ICLTVELXFUIGLS-FBHBFLDISA-N
Inchi
InChI=1S/C17H20O3/c1-8-7-19-13-6-17(4)12-5-11(12)9(2)15(17)16(14(8)13)20-10(3)18/h7,11-12,15-16H,2,5-6H2,1,3-4H3/t11-,12-,15-,16+,17+/m1/s1
Isomeric Smiles
CC1=COC2=C1[C@@H]([C@H]3C(=C)[C@H]4C[C@H]4[C@@]3(C2)C)OC(=O)C
Cas Id
Ob Score
Mol Logp
3.5767
Num H Donors
0
Num H Acceptors
3
Num Rotatable Bonds
1
Drug Likeness
0.5790
Polar Surface Area
39.4400
Molecular Volume
233.2300
Alogp
2.6730

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Linderene Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Linderene acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Linderene acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Linderene acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
linderene acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
26146-28-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
26146-28-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761987
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761987
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-64982
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-64982
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N6902
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N6902
Role
alias
Source
HERB_v2
Preferred
No
Name
LINDENENYL ACETATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
LINDENENYL ACETATE
Role
alias
Source
HERB_v2
Preferred
No
Name
Lindeneyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lindeneyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2R,9S,10R,12S)-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3(7),4-dien-2-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2R,9S,10R,12S)-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3(7),4-dien-2-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[dimethyl(methylene)[?]yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[dimethyl(methylene)[?]yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
乌药
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU YAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Combined Spicebush
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

26146-28-1AKOS040761987DA-64982HY-N6902LINDENENYL ACETATELindeneyl acetate[(1S,2R,9S,10R,12S)-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3(7),4-dien-2-yl] acetate[dimethyl(methylene)[?]yl] acetate乌药WU YAOCombined Spicebush

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN033308
Npass
NPC248879
Tcmid
12866
Sym Map
SMIT16309
Tcm Id
15845
Pub Chem
497204
Tcmbank
TCMBANKIN006826TCMBANKIN053389
Etcm Ingredient
Linderene acetate
Itcmdb Generated
ITX-INGREDIENT-846518E40407ITX-INGREDIENT-E1F3751539A0

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.64643
Jx
1.81642
Jy
1.87933
Bic
0.76263
Cic
0.67548
Phi
2.2576
Sic
0.8437
Log D
2.673
Sc 0
20
Sc 1
23
Sc 2
38
Type
Other ingredients
Alog P
2.673
Chi 0
14.2317
Chi 1
9.43137
Chi 2
9.78636
In Ch I
InChI=1S/C17H20O3/c1-8-7-19-13-6-17(4)12-5-11(12)9(2)15(17)16(14(8)13)20-10(3)18/h7,11-12,15-16H,2,5-6H2,1,3-4H3/t11-,12-,15-,16+,17+/m1/s1
Mol Wt
272.344
Pmi X
160.706
Energy
99.89
Sc 3 C
13
Sc 3 P
55
Smiles
CC1=COC2=C1C(C3C(=C)C4CC4C3(C2)C)OC(=O)C
Zagreb
122
Chi 3 C
2.29318
Chi 3 P
8.04987
Chi V 0
12.2328
Chi V 1
7.35965
Chi V 2
6.96946
Kappa 1
13.6484
Kappa 2
4.26315
Kappa 3
1.82082
Mol Log P
3.576720000000003
Sc 3 Ch
1
Version
v1,v2
Alog P Mr
74.901
Chi 3 Ch
0.2357
Dipole X
-2.9618
Dipole Y
-0.5119
Dipole Z
-1.26542
Iac Mean
1.30492
In Ch Ikey
ICLTVELXFUIGLS-FBHBFLDISA-N
Is Chiral
0
Suppress
0
Tcm Name
乌药
Admet Bbb
0.059
Chi V 3 C
1.5697
Chi V 3 P
5.51286
Es Sum D O
11.564
Es Sum T N
0
E Adj Equ
314.101
E Adj Mag
474.842
Hba Count
3
Hbd Count
0
Iac Total
52.1968
Jurs Rasa
0.81219
Jurs Rncg
0.25179
Jurs Rncs
6.04327
Jurs Rpcg
0.48908
Jurs Rpcs
0.23625
Jurs Rpsa
0.1878
Jurs Sasa
427.031
Jurs Tasa
346.832
Jurs Tpsa
80.1998
Num Atoms
20
Num Bonds
23
Num Rings
4
Shadow Xy
68.2796
Shadow Xz
45.0967
Shadow Yz
37.8457
Shadow Nu
1.93549
Tcm Name2
WU YAO
V Adj Equ
205.926
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/4921.mol2
Reference
6, 660, 422
Chi V 3 Ch
0.2357
Dipole Mag
3.26122
Es Sum Aa N
0
Es Sum Aa O
5.753
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
5.715
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.3952
Kappa 2 Am
3.64271
Kappa 3 Am
1.50731
Num Hdonors
0
Num Chains
5
Num Rings3
1
Num Rings4
0
Num Rings5
2
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
1.79
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.18
Es Sum Aas N
0
Es Sum D Ch2
4.328
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.064
Es Sum S Ch3
5.83
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-169.081
Jurs Dpsa 3
37.6512
Jurs Fnsa 1
0.69797
Jurs Fnsa 2
-0.89199
Jurs Fnsa 3
-0.07978
Jurs Fpsa 1
0.30202
Jurs Fpsa 2
0.15949
Jurs Fpsa 3
0.00839
Jurs Pnsa 1
298.056
Jurs Pnsa 2
-380.907
Jurs Pnsa 3
-34.0659
Jurs Ppsa 1
128.975
Jurs Ppsa 3
3.58527
Jurs Wnsa 1
127.279
Jurs Wnsa 2
-162.659
Jurs Wnsa 3
-14.5472
Jurs Wpsa 1
55.0764
Jurs Wpsa 3
1.53102
Num Pi Bonds
0
Tcm Name En
Combined Spicebush
Admet Psa 2 D
38.785
Es Count Aa N
0
Es Count Aa O
1
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
2.186
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.363
Es Sum Sss Nh
0
Es Sum Ssss C
0.138
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
2.673
Admet Ext Ppb
-0.168237
Drug Likeness
0.579
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
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
3
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
16
Organic Count
20
Rad Of Gyration
2.85585
Shadow Xyfrac
0.65625
Shadow Xzfrac
0.71859
Shadow Yzfrac
0.70402
Strain Energy
16.56
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
272.141
Molecular Sasa
431.892
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.0211
Shadow Ylength
9.44051
Shadow Zlength
5.69421
Admet Bbb Level
1
Isomeric Smiles
CC1=COC2=C1[C@@H]([C@H]3C(=C)[C@H]4C[C@H]4[C@@]3(C2)C)OC(=O)C
Molecular Savol
375.493
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.25476
Admet Solubility
-4.459
Canonical Smiles
CC1=COC2=C1C(C3C(=C)C4CC4C3(C2)C)OC(=O)C
Herb Alias Names
26146-28-1[(1S,2R,9S,10R,12S)-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3(7),4-dien-2-yl] acetateLindeneyl acetate((1S,2R,9S,10R,12S)-4,9-dimethyl-13-methylidene-6-oxatetracyclo(7.4.0.03,7.010,12)trideca-3(7),4-dien-2-yl) acetateLINDENENYL ACETATEHY-N6902[dimethyl(methylene)[?]yl] acetateAKOS040761987DA-64982
Minimized Energy
83.33
Molecular Weight
272.140
Molecular Volume
233.23
Molecular Weight
272.34 g/mol
Num Macro Chains
0
Molecular Formula
C17H20O3
Molecular Formula
C17H20O3
Molecular Formula
C17H20O3
Num Rotatable Bonds
1
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
20
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
66.26
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.105
Admet Ext Hepatotoxic
-4.87586
Admet Unknown Alog P98
0
Molecular Surface Area
276.51
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
3
Molecular Polar Surface Area
39.44
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.153
Admet Ext Ppb Applicability#Md
12.4436
Fda Maximum Daily Dose (Fdamdd)
0.530
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
17.3895
Admet Ext Ppb Applicability#Mdpvalue
0.03132
Molecular Fractional Polar Surface Area
0.142
Admet Ext Hepatotoxic Applicability#Md
12.957
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000002
Quantitative Estimate Of Drug Likeness（Qed）
0.579