ITCMDBv1
IngredientID 11208

Atractylnolide ii

C15H20O2

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Herb: 6Ingredient: 1Target: 10Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11208
Core Entity Id
15623
Source Entity Count
1
Preferred Name
Atractylnolide ii
Name En
Pubchem Id
11736433
Smiles Canonical
C=C1CCC[C@@]2(C)C[C@H]3OC(=O)C(C)=C3C[C@H]12
Molecular Formula
C15H20O2
Molecular Weight
232.3230
Inchikey
OQYBLUDOOFOBPO-NFAWXSAZSA-N
Inchi
InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h12-13H,1,4-8H2,2-3H3/t12-,13-,15+/m0/s1
Isomeric Smiles
CC1=C2C[C@@H]3C(=C)CCC[C@]3(C[C@H]2OC1=O)C
Cas Id
73069-14-4
Ob Score
46.1987
Mol Logp
3.3847
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
0
Drug Likeness
0.4720
Polar Surface Area
26.3000
Molecular Volume
202.0200
Alogp
3.1000

Names

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

Name
Aractylenolide Ii
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Aractylenolide II
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Aractylenolide II
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Aractylenolide Ii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aractylenolide ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aractylenolide ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Atractylenolide II
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Atractylenolideii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Atractylenolideii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Atractylenolideii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Atractylnolide Ii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Atractylnolide ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Atractylnolide ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
atractylenolideII
Role
preferred
Source
TCMBank
Preferred
Yes
Name
党参; 苍术(茅苍术); 朝鲜苍术; 北苍术; 关苍术;
Role
TCM_name
Source
TCMBank
Preferred
No
Name
茯苓
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DANG SHEN; CANG ZHU; CHAO XIAN CANG ZHU; BEI CANG ZHU; GUAN CANG ZHU;
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pilose Asiabell; Swordlike Atractylodes; Koraen Atractylodes; Chinese Atractylodes; Japanese Atractylodes
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Poria cocos
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4aS,8aR,9aS)-3,8a-dimethyl-5-methylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aS,8aR,9aS)-3,8a-dimethyl-5-methylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Atractylenolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Atractylenolide
Role
alias
Source
HERB_v2
Preferred
No
Name
73069-14-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
73069-14-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Asterolide
Role
alias
Source
HERB_v2
Preferred
No
Name
Asterolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Atractylenolide II
Role
alias
Source
itcmdb_public
Preferred
No
Name
Atractylenolide II
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:182501
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:182501
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL485805
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL485805
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301315809
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301315809
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD09037396
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD09037396
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL19082785
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL19082785
Role
alias
Source
HERB_v2
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.利水消肿药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and swelling-dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Aractylenolide IiAtractylenolide IIAtractylenolideii党参; 苍术(茅苍术); 朝鲜苍术; 北苍术; 关苍术;茯苓DANG SHEN; CANG ZHU; CHAO XIAN CANG ZHU; BEI CANG ZHU; GUAN CANG ZHU;Pilose Asiabell; Swordlike Atractylodes; Koraen Atractylodes; Chinese Atractylodes; Japanese AtractylodesPoria cocos(4aS,8aR,9aS)-3,8a-dimethyl-5-methylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one2-Atractylenolide73069-14-4AsterolideCHEBI:182501CHEMBL485805DTXSID301315809MFCD09037396SCHEMBL190827854.利水渗湿药(27-27)dampness-resolving medicinal1.利水消肿药(11-11)water-draining and swelling-dispersing medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
73069-14-4
Herb
HBIN016575HBIN017286HBIN017291
Npass
NPC189206NPC98858
Tcmid
196619662380923809
Tcmsp
MOL000044MOL000180
Sym Map
SMIT02729SMIT02830SMIT14415SMIT18442
Tcm Id
6498
Pub Chem
1173643314448070
Tcmbank
TCMBANKIN036281TCMBANKIN041701TCMBANKIN055185TCMBANKIN059821
Etcm Ingredient
Aractylenolide IIAtractylenolide II
Itcmdb Generated
ITX-INGREDIENT-11D0F90ED6EBITX-INGREDIENT-14CC6640C69CITX-INGREDIENT-5135559EC410ITX-INGREDIENT-8DC915ADCC94

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.454823.73452
Jx
1.933331.96259
Jy
1.97842.00966
Bic
0.774720.83744
Cic
0.352940.63264
Phi
2.34192
Sic
0.845220.91365
Log D
3.13.573
Sc 0
17
Sc 1
19
Sc 2
30
Type
Other ingredients
Alog P
3.13.573
Chi 0
12.2067
Chi 1
8.01065
Chi 2
8.06589
In Ch I
InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h12-13H,1,4-8H2,2-3H3/t12-,13-,15+/m0/s1InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h12-13H,1,4-8H2,2-3H3/t12-,13-,15+/m1/s1
Mol Wt
232.323
Pmi X
67.260867.333770.7806
Cas Id
73069-14-4
Energy
23.0624.5130.66
Sc 3 C
10
Sc 3 P
42
Smiles
C([H])([H])([H])C1=C2[C@]([H])(OC1=O)C([H])([H])[C@](C([H])([H])[H])(C([H])([H])C3([H])[H])[C@@]([H])(C(C3([H])[H])=C([H])[H])C2([H])[H]C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])[C@@]2([H])C(=C(C([H])([H])[H])C(=O)O2)C3([H])[H])[C@]3([H])C(=C([H])[H])C1([H])[H]CC1=C2CC3C(=C)CCCC3(CC2OC1=O)C
Zagreb
98
37 Flag
37
Chi 3 C
1.88704
Chi 3 P
7.09695
Chi V 0
10.661410.7138
Chi V 1
6.594236.63226
Chi V 2
6.168876.17085
C Count
15
Kappa 1
12.0554
Kappa 2
4
Kappa 3
1.77777
Mol Log P
3.384700000000002
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
66.92567.887
Chi 3 Ch
0
Dipole X
-4.08834-4.165520.29258
Dipole Y
-2.26987-2.69668-4.8892
Dipole Z
-0.09969-0.491160.10067
Iac Mean
1.23534
In Ch Ikey
OQYBLUDOOFOBPO-KCQAQPDRSA-NOQYBLUDOOFOBPO-NFAWXSAZSA-N
Is Chiral
0
Ob Score
46.19872646.1987260646.19947.5039847.5039802847.504
Suppress
0
Tcm Name
党参; 苍术(茅苍术); 朝鲜苍术; 北苍术; 关苍术; 茯苓
Admet Bbb
0.3890.535
Chi V 3 C
1.339831.40104
Chi V 3 P
5.023045.0814
Es Sum D O
11.62911.646
Es Sum T N
0
E Adj Equ
234.271
E Adj Mag
354.413
Hba Count
2
Hbd Count
0
Iac Total
45.7079
Jurs Rasa
0.794490.79550.79946
Jurs Rncg
0.267310.28668
Jurs Rncs
6.243886.389216.57351
Jurs Rpcg
0.669280.71854
Jurs Rpcs
5.334467.11543
Jurs Rpsa
0.200530.204490.2055
Jurs Sasa
391.249393.181396.668
Jurs Tasa
310.844312.776317.124
Jurs Tpsa
79.54480.4047
Num Atoms
17
Num Bonds
19
Num Rings
3
Shadow Xy
60.186861.49861.5378
Shadow Xz
41.259141.267441.9117
Shadow Yz
29.590829.60832.6423
Shadow Nu
1.942291.996881.99803
Tcm Name2
DANG SHEN; CANG ZHU; CHAO XIAN CANG ZHU; BEI CANG ZHU; GUAN CANG ZHU;
V Adj Equ
162.275
V Adj Mag
199.421
Mol2 Path
/TCM_database/16.化湿药(9-9)/苍朮/Structure/Aractylenolide II.mol2/TCM_database/2003_3d_all/724.mol2/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/茯苓/Structure/atractylenolide II.mol2
Reference
2, 632, 5511
Chi V 3 Ch
0
Dipole Mag
4.769174.898614.89898
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
5.4195.484
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.2147
Kappa 2 Am
3.55004
Kappa 3 Am
1.53664
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
4.2464.253
Es Sum Dds N
0
Es Sum Ds Ch
02.233
Es Sum Dss C
2.2693.394
Es Sum S Ch3
4.2564.281
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-335.32-341.495-342.461
Jurs Dpsa 3
37.815737.959939.3352
Jurs Fnsa 1
0.922670.935490.93641
Jurs Fnsa 2
-0.97492-0.99361-0.99459
Jurs Fnsa 3
-0.08664-0.08689-0.0913
Jurs Fpsa 1
0.063580.06450.07732
Jurs Fpsa 2
0.025560.025930.03109
Jurs Fpsa 3
0.007870.009760.0099
Jurs Pnsa 1
365.994366.372367.821
Jurs Pnsa 2
-386.716-389.128-390.668
Jurs Pnsa 3
-33.9949-34.0635-36.2129
Jurs Ppsa 1
24.877225.360330.6738
Jurs Ppsa 3
3.122393.820793.89639
Jurs Wnsa 1
143.343144.62145.178
Jurs Wnsa 2
-152.246-153.398-153.603
Jurs Wnsa 3
-13.3005-13.3931-14.3645
Jurs Wpsa 1
12.16739.733179.97117
Jurs Wpsa 3
1.238551.494881.53198
Num Pi Bonds
0
Tcm Name En
Pilose Asiabell; Swordlike Atractylodes; Koraen Atractylodes; Chinese Atractylodes; Japanese AtractylodesPoria cocos
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
1.利水消肿药(11-11)
Admet Psa 2 D
26.23
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
4.6075.639
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.6260.872
Es Sum Sss Nh
0
Es Sum Ssss C
0.1720.3
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
3.13.573
Admet Ext Ppb
0.9131382.45441
Drug Likeness
0.472
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
01
Es Count Dss C
34
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
20
Num Ring Bonds
15
Organic Count
17
Rad Of Gyration
2.340842.340992.34253
Shadow Xyfrac
0.699170.705080.70553
Shadow Xzfrac
0.624850.64901
Shadow Yzfrac
0.677850.73651
Strain Energy
6.216.499.71
Es Count Ss Ch2
45
Es Count Ss Nh2
0
Es Count Sss Ch
23
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
232.146
Molecular Sasa
405.456407.612
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.199511.482811.4873
Shadow Ylength
7.592847.595827.68628
Shadow Zlength
5.749275.750355.7661
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and swelling-dispersing medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1=C2C[C@@H]3C(=C)CCC[C@]3(C[C@H]2OC1=O)CCC1=C2C[C@H]3C(=C)CCC[C@@]3(C[C@@H]2OC1=O)C
Molecular Savol
349.879350.864
Molecule Weight
232.35
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.132265-1.21979
Admet Solubility
-4.594-5.006
Canonical Smiles
CC1=C2CC3C(=C)CCCC3(CC2OC1=O)C
Minimized Energy
16.5718.320.95
Molecular Weight
232.150
Molecular Volume
202.02203.05203.39
Molecular Weight
232.318232.32
Num Macro Chains
0
Molecular Formula
C15H20O2
Molecular Formula
C15H20O2
Molecular Formula
C15H20O2
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.169-3.371
Admet Ext Hepatotoxic
-5.51674-6.28828
Admet Unknown Alog P98
0
Molecular Surface Area
242.83248.06
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
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.1210.122
Admet Ext Ppb Applicability#Md
11.88919.24667
Fda Maximum Daily Dose (Fdamdd)
0.0940.754
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.38568.97811
Admet Ext Ppb Applicability#Mdpvalue
0.1203010.990989
Molecular Fractional Polar Surface Area
0.1060.108
Admet Ext Hepatotoxic Applicability#Md
10.276511.2576
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0646080.399115
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0026450.04764
Quantitative Estimate Of Drug Likeness（Qed）
0.4720.691