ITCMDBv1
IngredientID 1827

Atractylodinol

C13H10O2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
1827
Core Entity Id
5219
Source Entity Count
1
Preferred Name
Atractylodinol
Name En
Pubchem Id
10012964
Smiles Canonical
OCCCC#CC#C/C=C/c1ccco1
Molecular Formula
C13H10O2
Molecular Weight
198.2210
Inchikey
JPWHLNBWBPJJJN-PDTNFJSOSA-N
Inchi
InChI=1S/C13H10O2/c14-11-7-5-3-1-2-4-6-9-13-10-8-12-15-13/h5-10,12,14H,11H2/b7-5+,9-6+
Isomeric Smiles
C1=COC(=C1)/C=C/C#CC#C/C=C/CO
Cas Id
61642-89-5
Ob Score
47.6047
Mol Logp
1.8481
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
2
Drug Likeness
0.7360
Polar Surface Area
33.3700
Molecular Volume
169.7800
Alogp
3.0460

Names

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

Name
(2E,8E)-9-(2-Furyl)Nona-2,8-Dien-4,6-Diyn-1-Ol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Atractylodinol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2E,8E)-9-(2-Furyl)Nona-2,8-Dien-4,6-Diyn-1-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2E,8E)-9-(2-furyl)nona-2,8-dien-4,6-diyn-1-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2e,8e)-9-(2-furyl)nona-2,8-dien-4,6-diyn-1-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2e,8e)-9-(2-furyl)nona-2,8-dien-4,6-diyn-1-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Atractylodinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Atractylodinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Atractylodinol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Atractylodinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
atractylodinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
北苍术
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BEI CANG ZHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Atractylodes
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E,8E)-9-(Furan-2-yl)nona-2,8-dien-4,6-diyn-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,8E)-9-(Furan-2-yl)nona-2,8-dien-4,6-diyn-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,8E)-9-furan-2-ylnona-2,8-dien-4,6-diyn-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
61642-89-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
61642-89-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS006281600
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS006281600
Role
alias
Source
itcmdb_public
Preferred
No
Name
Atractylodinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Atractylodinol
Role
alias
Source
HERB_v2
Preferred
No
Name
C17856
Role
alias
Source
itcmdb_public
Preferred
No
Name
C17856
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL5197569
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5197569
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0018597
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0018597
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50434134
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50434134
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2092
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2092
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2E,8E)-9-(2-Furyl)Nona-2,8-Dien-4,6-Diyn-1-Ol北苍术BEI CANG ZHUChinese Atractylodes(2E,8E)-9-(Furan-2-yl)nona-2,8-dien-4,6-diyn-1-ol(2E,8E)-9-furan-2-ylnona-2,8-dien-4,6-diyn-1-ol61642-89-5AKOS006281600C17856CHEMBL5197569CS-0018597DTXSID50434134HY-N2092

Cross References

Trusted external identifiers retained for this final record.

Cas
61642-89-561842-89-5
Herb
HBIN005576HBIN017295
Npass
NPC155714NPC219651
Tcmid
1970
Tcmsp
MOL000174
Sym Map
SMIT02828SMIT22464
Tcm Id
6496
Pub Chem
100129645321055
Tcmbank
TCMBANKIN000431TCMBANKIN030976TCMBANKIN052071
Etcm Ingredient
Atractylodinol
Itcmdb Generated
ITX-INGREDIENT-1CECBCBC27E8ITX-INGREDIENT-6D71CB26939AITX-INGREDIENT-8A2A517BA70D

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.37355
Jx
2.24617
Jy
2.30783
Bic
0.75103
Cic
0.53333
Phi
5.58729
Sic
0.86348
Log D
3.046
Sc 0
15
Sc 1
15
Sc 2
16
Type
Other ingredients
Alog P
3.046
Chi 0
10.7697
Chi 1
7.43185
Chi 2
5.41403
In Ch I
InChI=1S/C13H10O2/c14-11-7-5-3-1-2-4-6-9-13-10-8-12-15-13/h5-10,12,14H,11H2/b7-5+,9-6+
Mol Wt
198.221
Pmi X
13.4288
Cas Id
61642-89-5
Energy
68.34
Sc 3 C
1
Sc 3 P
17
Smiles
C([H])([H])(C([H])(C([H])([H])O[H])[H])C#CC#C\C(=C(\c1c([H])c([H])c([H])o1)[H])[H]C1=COC(=C1)C=CC#CC#CC=CCO
Zagreb
62
Chi 3 C
0.20412
Chi 3 P
3.94067
Chi V 0
8.36353
Chi V 1
4.72563
Chi V 2
2.74702
Kappa 1
13.0667
Kappa 2
9.24218
Kappa 3
6.97577
Mol Log P
1.8481
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
62.065
Chi 3 Ch
0
Dipole X
-4.74813
Dipole Y
1.84355
Dipole Z
0.00042
Iac Mean
1.3058
In Ch Ikey
JPWHLNBWBPJJJN-PDTNFJSOSA-N
Is Chiral
0
Ob Score
47.60471847.6047183547.605
Suppress
0
Tcm Name
北苍术
Admet Bbb
0.26
Chi V 3 C
0.06804
Chi V 3 P
1.55706
Es Sum D O
0
Es Sum T N
0
E Adj Equ
132.757
E Adj Mag
160
Hba Count
1
Hbd Count
1
Iac Total
35.2567
Jurs Rasa
0.83492
Jurs Rncg
0.39438
Jurs Rncs
21.8892
Jurs Rpcg
0.44524
Jurs Rpcs
3.6563
Jurs Rpsa
0.16507
Jurs Sasa
468.632
Jurs Tasa
391.272
Jurs Tpsa
77.3595
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
68.8454
Shadow Xz
55.3967
Shadow Yz
13.7351
Shadow Nu
5.68019
Tcm Name2
BEI CANG ZHU
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/728.mol2
Reference
2, 660
Chi V 3 Ch
0
Dipole Mag
5.09346
Es Sum Aa N
0
Es Sum Aa O
5.074
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
8.487
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
10.994
Kappa 1 Am
11.1763
Kappa 2 Am
7.49882
Kappa 3 Am
5.41345
Num Hdonors
1
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
5.286
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.775
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.474
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-222.758
Jurs Dpsa 3
42.0537
Jurs Fnsa 1
0.73766
Jurs Fnsa 2
-0.74121
Jurs Fnsa 3
-0.07961
Jurs Fpsa 1
0.26233
Jurs Fpsa 2
0.04826
Jurs Fpsa 3
0.01013
Jurs Pnsa 1
345.695
Jurs Pnsa 2
-347.35
Jurs Pnsa 3
-37.3037
Jurs Ppsa 1
122.937
Jurs Ppsa 3
4.74998
Jurs Wnsa 1
162.004
Jurs Wnsa 2
-162.78
Jurs Wnsa 3
-17.4817
Jurs Wpsa 1
57.6121
Jurs Wpsa 3
2.22599
Num Pi Bonds
0
Tcm Name En
Chinese Atractylodes
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
4
Es Sum Ss Ch2
1.573
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
3.046
Admet Ext Ppb
-4.53677
Drug Likeness
0.736
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
0
Es Count S Ch3
0
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
12
Num Ring Bonds
5
Organic Count
15
Rad Of Gyration
4.96057
Shadow Xyfrac
0.65832
Shadow Xzfrac
0.84306
Shadow Yzfrac
0.74603
Strain Energy
15.24
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
200.084
Molecular Sasa
431.439
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.3193
Shadow Ylength
5.41309
Shadow Zlength
3.40117
Admet Bbb Level
1
Isomeric Smiles
C1=COC(=C1)/C=C/C#CC#C/C=C/CO
Molecular Savol
379.464
Molecule Weight
198.23
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.82471
Admet Solubility
-2.601
Canonical Smiles
C1=COC(=C1)C=CC#CC#CC=CCO
Herb Alias Names
Atractylodinol61642-89-5(2E,8E)-9-(Furan-2-yl)nona-2,8-dien-4,6-diyn-1-olCHEMBL5197569DTXSID50434134HY-N2092AKOS006281600CS-0018597C17856
Minimized Energy
53.1
Molecular Weight
198.070
Molecular Volume
169.78
Molecular Weight
198.22198.22 g/mol200.233
Num Macro Chains
0
Molecular Formula
C13H10O2
Molecular Formula
C13H10O2C13H12O2
Molecular Formula
C13H10O2
Num Rotatable Bonds
2
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
15
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
6
Molecular Polar Sasa
68.8916
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-4.698
Admet Ext Hepatotoxic
-4.97618
Admet Unknown Alog P98
0
Molecular Surface Area
228.61
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
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
33.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.159
Admet Ext Ppb Applicability#Md
10.0298
Fda Maximum Daily Dose (Fdamdd)
0.398
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.2481
Admet Ext Ppb Applicability#Mdpvalue
0.897496
Molecular Fractional Polar Surface Area
0.145
Admet Ext Hepatotoxic Applicability#Md
12.1285
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000014
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000095
Quantitative Estimate Of Drug Likeness（Qed）
0.736