ITCMDBv1
IngredientID 24686

Linderene

C15H18O2

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Herb: 6Ingredient: 1Target: 12Links: 18
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
24686
Core Entity Id
30632
Source Entity Count
1
Preferred Name
Linderene
Name En
Pubchem Id
497203
Smiles Canonical
C=C1[C@H]2C[C@H]2[C@]2(C)Cc3occ(C)c3[C@H](O)[C@@H]12
Molecular Formula
C15H18O2
Molecular Weight
230.3070
Inchikey
XRDJYSVGPBJZSG-PSDLAXTLSA-N
Inchi
InChI=1S/C15H18O2/c1-7-6-17-11-5-15(3)10-4-9(10)8(2)13(15)14(16)12(7)11/h6,9-10,13-14,16H,2,4-5H2,1,3H3/t9-,10-,13-,14+,15+/m1/s1
Isomeric Smiles
CC1=COC2=C1[C@@H]([C@H]3C(=C)[C@H]4C[C@H]4[C@@]3(C2)C)O
Cas Id
26146-27-0
Ob Score
52.0547
Mol Logp
3.0059
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
0
Drug Likeness
0.6950
Polar Surface Area
33.3700
Molecular Volume
197.2200
Alogp
2.2940

Names

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

Name
Linderene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Lindenenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lindenenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lindenenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lindenenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Linderene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Linderene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Linderene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Linderene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
linderene
Role
preferred
Source
TCMBank
Preferred
Yes
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
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-ol
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-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4R,4aS,5aS,6aR,6bS)-3,6b-Dimethyl-5-methylene-4,4a,5,5a,6,6a,6b,7-octahydrocyclopropa[2,3]indeno[5,6-b]furan-4-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4R,4aS,5aS,6aR,6bS)-3,6b-Dimethyl-5-methylene-4,4a,5,5a,6,6a,6b,7-octahydrocyclopropa[2,3]indeno[5,6-b]furan-4-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
26146-27-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
26146-27-0
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:80844
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:80844
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cycloprop[2,3]indeno[5,6-b]furan-4-ol, 4,4a,5,5a,6,6a,6b,7-octahydro-3,6b-dimethyl-5-methylene-, (4R,4aS,5aS,6aR,6bS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cycloprop[2,3]indeno[5,6-b]furan-4-ol, 4,4a,5,5a,6,6a,6b,7-octahydro-3,6b-dimethyl-5-methylene-, (4R,4aS,5aS,6aR,6bS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40949025
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40949025
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lindenenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lindenenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Linderene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linderene
Role
alias
Source
HERB_v2
Preferred
No
Name
Linderenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Linderenol
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Lindenenol乌药WU YAOCombined Spicebush(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-ol(4R,4aS,5aS,6aR,6bS)-3,6b-Dimethyl-5-methylene-4,4a,5,5a,6,6a,6b,7-octahydrocyclopropa[2,3]indeno[5,6-b]furan-4-ol26146-27-0CHEBI:80844Cycloprop[2,3]indeno[5,6-b]furan-4-ol, 4,4a,5,5a,6,6a,6b,7-octahydro-3,6b-dimethyl-5-methylene-, (4R,4aS,5aS,6aR,6bS)-DTXSID40949025Linderenol

Cross References

Trusted external identifiers retained for this final record.

Cas
26146-27-0
Herb
HBIN033301HBIN033307
Npass
NPC39641NPC64034
Tcmid
1286523796
Tcmsp
MOL010908
Sym Map
SMIT01487SMIT01894SMIT11874
Tcm Id
15844294829492952
Pub Chem
497203
Tcmbank
TCMBANKIN053388TCMBANKIN060053
Etcm Ingredient
LindenenolLinderene
Itcmdb Generated
ITX-INGREDIENT-331F231A88DFITX-INGREDIENT-36C257559652ITX-INGREDIENT-B0A3394A8C8D

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.73452
Jx
1.86388
Jy
1.90832
Bic
0.81994
Cic
0.35294
Phi
1.5761
Sic
0.91365
Log D
2.294
Sc 0
17
Sc 1
20
Sc 2
34
Type
Other ingredients
Alog P
2.294
Chi 0
11.9472
Chi 1
8.03752
Chi 2
8.35207
In Ch I
InChI=1S/C15H18O2/c1-7-6-17-11-5-15(3)10-4-9(10)8(2)13(15)14(16)12(7)11/h6,9-10,13-14,16H,2,4-5H2,1,3H3/t9-,10-,13-,14+,15+/m1/s1
Mol Wt
230.307
Pmi X
76.6958
Cas Id
26146-27-0
Energy
89.79
Sc 3 C
12
Sc 3 P
51
Smiles
C1([H])([H])[C@]2([H])[C@@]1([H])C(=C([H])[H])[C@@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])c(oc([H])c4C([H])([H])[H])c4[C@]3([H])O[H]CC1=COC2=C1C(C3C(=C)C4CC4C3(C2)C)O
Zagreb
108
Chi 3 C
1.9413
Chi 3 P
7.52422
Chi V 0
10.3635
Chi V 1
6.4739
Chi V 2
6.38427
Kappa 1
10.88
Kappa 2
3.11418
Kappa 3
1.20569
Mol Log P
3.005920000000002
Sc 3 Ch
1
Version
v1,v2
Alog P Mr
65.75
Chi 3 Ch
0.2357
Dipole X
-0.74803
Dipole Y
1.69401
Dipole Z
-0.00365
Iac Mean
1.25322
In Ch Ikey
XRDJYSVGPBJZSG-PSDLAXTLSA-N
Is Chiral
0
Ob Score
52.0547062452.055
Suppress
0
Tcm Name
乌药
Admet Bbb
0.027
Chi V 3 C
1.49286
Chi V 3 P
5.24417
Es Sum D O
0
Es Sum T N
0
E Adj Equ
263.082
E Adj Mag
413.947
Hba Count
1
Hbd Count
1
Iac Total
43.8629
Jurs Rasa
0.85843
Jurs Rncg
0.35514
Jurs Rncs
10.3503
Jurs Rpcg
0.38085
Jurs Rpcs
2.39165
Jurs Rpsa
0.14156
Jurs Sasa
378.426
Jurs Tasa
324.853
Jurs Tpsa
53.5731
Num Atoms
17
Num Bonds
20
Num Rings
4
Shadow Xy
59.8194
Shadow Xz
40.5628
Shadow Yz
28.8766
Shadow Nu
1.89833
Tcm Name2
WU YAO
V Adj Equ
167.636
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/4920.mol2
Reference
6, 1521, 4224
Chi V 3 Ch
0.2357
Dipole Mag
1.85181
Es Sum Aa N
0
Es Sum Aa O
5.642
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
10.654
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.95423
Kappa 2 Am
2.69168
Kappa 3 Am
1.01034
Num Hdonors
1
Num Chains
4
Num Rings3
1
Num Rings4
0
Num Rings5
2
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
1.783
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.131
Es Sum Aas N
0
Es Sum D Ch2
4.253
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.288
Es Sum S Ch3
4.33
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-201.146
Jurs Dpsa 3
34.2967
Jurs Fnsa 1
0.76576
Jurs Fnsa 2
-0.83578
Jurs Fnsa 3
-0.08279
Jurs Fpsa 1
0.23423
Jurs Fpsa 2
0.0545
Jurs Fpsa 3
0.00784
Jurs Pnsa 1
289.786
Jurs Pnsa 2
-316.277
Jurs Pnsa 3
-31.3291
Jurs Ppsa 1
88.6401
Jurs Ppsa 3
2.96755
Jurs Wnsa 1
109.662
Jurs Wnsa 2
-119.688
Jurs Wnsa 3
-11.8558
Jurs Wpsa 1
33.5437
Jurs Wpsa 3
1.12299
Num Pi Bonds
0
Tcm Name En
Combined Spicebush
Admet Psa 2 D
33.369
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.241
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.245
Es Sum Sss Nh
0
Es Sum Ssss C
0.179
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
2.294
Admet Ext Ppb
0.374498
Drug Likeness
0.695
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
1
Es Count S Ch3
2
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
2
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
16
Organic Count
17
Rad Of Gyration
2.54248
Shadow Xyfrac
0.73149
Shadow Xzfrac
0.6907
Shadow Yzfrac
0.67032
Strain Energy
10.41
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
230.131
Molecular Sasa
379.968
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.5586
Shadow Ylength
7.74505
Shadow Zlength
5.56201
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)O
Molecular Savol
329.808
Molecule Weight
230.33
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.19793
Admet Solubility
-3.493
Canonical Smiles
CC1=COC2=C1C(C3C(=C)C4CC4C3(C2)C)O
Herb Alias Names
26146-27-0LindereneLinderenolCycloprop[2,3]indeno[5,6-b]furan-4-ol, 4,4a,5,5a,6,6a,6b,7-octahydro-3,6b-dimethyl-5-methylene-, (4R,4aS,5aS,6aR,6bS)-(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-ol(4R,4aS,5aS,6aR,6bS)-3,6b-Dimethyl-5-methylene-4,4a,5,5a,6,6a,6b,7-octahydrocyclopropa[2,3]indeno[5,6-b]furan-4-olCycloprop(2,3)indeno(5,6-b)furan-4-ol, 4,4a,5,5a,6,6a,6b,7-octahydro-3,6b-dimethyl-5-methylene-, (4R,4aS,5aS,6aR,6bS)-CHEBI:80844DTXSID40949025
Minimized Energy
79.38
Molecular Weight
230.130
Molecular Volume
197.22
Molecular Weight
230.3 g/mol230.302
Molecule Formula
C15H18O2
Num Macro Chains
0
Molecular Formula
C15H18O2
Molecular Formula
C15H18O2
Molecular Formula
C15H18O2
Num Rotatable Bonds
0
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
17
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
68.8916
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.334
Admet Ext Hepatotoxic
-2.59477
Admet Unknown Alog P98
0
Molecular Surface Area
230.47
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
33.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.181
Admet Ext Ppb Applicability#Md
13.3906
Fda Maximum Daily Dose (Fdamdd)
0.8000.859
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
22.0068
Admet Ext Ppb Applicability#Mdpvalue
0.001352
Molecular Fractional Polar Surface Area
0.144
Admet Ext Hepatotoxic Applicability#Md
16.4685
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.695