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Herb: 4Ingredient: 1Target: 7Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4122
- Core Entity Id
- 7768
- Source Entity Count
- 1
- Preferred Name
- 3beta-hydroxy-atractylon
- Name En
- Pubchem Id
- 71448961
- Smiles Canonical
- C=C1[C@H](O)CC[C@]2(C)Cc3occ(C)c3C[C@@H]12
- Molecular Formula
- C15H20O2
- Molecular Weight
- 232.3230
- Inchikey
- HNLZDVOBUHDCLO-KCQAQPDRSA-N
- Inchi
- InChI=1S/C15H20O2/c1-9-8-17-14-7-15(3)5-4-13(16)10(2)12(15)6-11(9)14/h8,12-13,16H,2,4-7H2,1,3H3/t12-,13-,15+/m0/s1
- Isomeric Smiles
- CC1=COC2=C1C[C@H]3C(=C)[C@H](CC[C@@]3(C2)C)O
- Cas Id
- 61206-11-9
- Ob Score
- 46.4216
- Mol Logp
- 3.0200
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6970
- Polar Surface Area
- 33.3700
- Molecular Volume
- 204.4200
- Alogp
- 3.0070
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3Beta-Hydroxy-Atractylon
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3beta-Hydroxy-atractylon
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3beta-Hydroxy-atractylon
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3beta-hydroxy-atractylon
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3beta-hydroxy-atractylon
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
苍术
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CANG ZHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Swordlike Atractylodes
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4aR,6S,8aR)-3,8a-dimethyl-5-methylidene-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan-6-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aR,6S,8aR)-3,8a-dimethyl-5-methylidene-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan-6-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aR,6S,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aR,6S,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3beta-Hydroxyatractylon
Role
alias
Source
HERB_v2
Preferred
No
Name
3beta-Hydroxyatractylon
Role
alias
Source
itcmdb_public
Preferred
No
Name
3beta-hydroxy-atractylon
Role
alias
Source
TCMBank
Preferred
No
Name
C17884
Role
alias
Source
itcmdb_public
Preferred
No
Name
C17884
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:144385
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:144385
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxyatractylone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3Β-Hydroxyatractylone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3β-Hydroxyatractylone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
苍术(茅苍术)
Role
TCM_name
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
苍术CANG ZHUSwordlike Atractylodes(4aR,6S,8aR)-3,8a-dimethyl-5-methylidene-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan-6-ol(4aR,6S,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-ol3beta-HydroxyatractylonC17884CHEBI:1443853-Hydroxyatractylone3Β-Hydroxyatractylone苍术(茅苍术)
Cross References
Trusted external identifiers retained for this final record.
Cas
61206-11-9
Herb
HBIN008238HBIN008239
Npass
NPC308339
Tcmid
311529806
Tcmsp
MOL000167MOL012385
Sym Map
SMIT00391SMIT01128SMIT21156
Pub Chem
71448961
Tcmbank
TCMBANKIN038736TCMBANKIN007865TCMBANKIN060055
Etcm Ingredient
3beta-Hydroxy-atractylon3β-Hydroxyatractylone
Itcmdb Generated
ITX-INGREDIENT-9EAECD31A856ITX-INGREDIENT-2470ECEDECA2ITX-INGREDIENT-A2ECAAAD36D7ITX-INGREDIENT-D0747623B4BA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.85216
Jx
1.98975
Jy
2.03493
Bic
0.85759
Cic
0.23529
Phi
2.27458
Sic
0.94243
Log D
3.007
Sc 0
17
Sc 1
19
Sc 2
30
Type
Other ingredients
Alog P
3.007
Chi 0
12.2067
Chi 1
8.01065
Chi 2
8.05399
In Ch I
InChI=1S/C15H20O2/c1-9-8-17-14-7-15(3)5-4-13(16)10(2)12(15)6-11(9)14/h8,12-13,16H,2,4-7H2,1,3H3/t12-,13-,15+/m0/s1
Mol Wt
232.323
Pmi X
69.6226
Cas Id
61206-11-9
Energy
28.85
Sc 3 C
10
Sc 3 P
42
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])c(oc([H])c2C([H])([H])[H])c2C3([H])[H])[C@]3([H])C(=C([H])[H])[C@]1([H])O[H]
Zagreb
98
Chi 3 C
1.88704
Chi 3 P
7.182
Chi V 0
10.623
Chi V 1
6.43698
Chi V 2
6.03734
Kappa 1
12.0554
Kappa 2
4
Kappa 3
1.77777
Mol Log P
3.020020000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
67.733
Chi 3 Ch
0
Dipole X
0.64871
Dipole Y
-1.17802
Dipole Z
0.41683
Iac Mean
1.23534
In Ch Ikey
HNLZDVOBUHDCLO-KCQAQPDRSA-N
Is Chiral
0
Ob Score
46.4215887746.42158877;21.1650841746.421589
Suppress
0
Tcm Name
苍术
Admet Bbb
0.247
Chi V 3 C
1.41868
Chi V 3 P
4.86894
Es Sum D O
0
Es Sum T N
0
E Adj Equ
234.271
E Adj Mag
354.413
Hba Count
1
Hbd Count
1
Iac Total
45.7079
Jurs Rasa
0.82745
Jurs Rncg
0.35369
Jurs Rncs
14.7043
Jurs Rpcg
0.40122
Jurs Rpcs
5.62062
Jurs Rpsa
0.17254
Jurs Sasa
389.967
Jurs Tasa
322.679
Jurs Tpsa
67.2878
Num Atoms
17
Num Bonds
19
Num Rings
3
Shadow Xy
59.293
Shadow Xz
42.2932
Shadow Yz
30.6234
Shadow Nu
1.61983
Tcm Name2
CANG ZHU
V Adj Equ
162.275
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/3977.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
1.40794
Es Sum Aa N
0
Es Sum Aa O
5.67
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
9.975
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.0923
Kappa 2 Am
3.48601
Kappa 3 Am
1.50285
Num Hdonors
1
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
0
Es Count T N
0
Es Sum Aa Ch
1.865
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.753
Es Sum Aas N
0
Es Sum D Ch2
4.131
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.032
Es Sum S Ch3
4.419
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-223.797
Jurs Dpsa 3
39.8077
Jurs Fnsa 1
0.78694
Jurs Fnsa 2
-0.86483
Jurs Fnsa 3
-0.09378
Jurs Fpsa 1
0.21305
Jurs Fpsa 2
0.03987
Jurs Fpsa 3
0.0083
Jurs Pnsa 1
306.882
Jurs Pnsa 2
-337.253
Jurs Pnsa 3
-36.5708
Jurs Ppsa 1
83.085
Jurs Ppsa 3
3.23694
Jurs Wnsa 1
119.674
Jurs Wnsa 2
-131.518
Jurs Wnsa 3
-14.2614
Jurs Wpsa 1
32.4004
Jurs Wpsa 3
1.2623
Num Pi Bonds
0
Tcm Name En
Swordlike 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
0
Es Sum Ss Ch2
3.897
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.108
Es Sum Sss Nh
0
Es Sum Ssss C
0.229
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
3.007
Admet Ext Ppb
1.29667
Drug Likeness
0.697
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
20
Num Ring Bonds
15
Organic Count
17
Rad Of Gyration
2.39002
Shadow Xyfrac
0.73586
Shadow Xzfrac
0.60381
Shadow Yzfrac
0.61562
Strain Energy
6.4
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
232.146
Molecular Sasa
413.46
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.6517
Shadow Ylength
7.56459
Shadow Zlength
6.57579
Admet Bbb Level
1
Isomeric Smiles
CC1=COC2=C1C[C@H]3C(=C)[C@H](CC[C@@]3(C2)C)O
Molecular Savol
357.489
Molecule Weight
232.35
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.55451
Admet Solubility
-3.91
Canonical Smiles
CC1=COC2=C1CC3C(=C)C(CCC3(C2)C)O
Herb Alias Names
3beta-HydroxyatractylonCHEBI:144385(4aR,6S,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-ol(4aR,6S,8aR)-3,8a-dimethyl-5-methylidene-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan-6-ol(4aR,6S,8aR)-3,8a-dimethyl-5-methylidene-4,4a,5,6,7,8,8a,9-octahydronaphtho(2,3-b)furan-6-ol(4aR,6S,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo(f)(1)benzofuran-6-olC17884
Minimized Energy
22.45
Molecular Weight
232.150
Molecular Volume
204.42
Molecular Weight
232.318
Molecule Formula
C15H20O2
Num Macro Chains
0
Molecular Formula
C15H20O2
Molecular Formula
C15H20O2
Molecular Formula
C15H20O2
Num Rotatable Bonds
0
Num Aromatic Bonds
5
Num Aromatic Rings
1
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
68.8916
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.121
Admet Ext Hepatotoxic
-2.98389
Admet Unknown Alog P98
0
Molecular Surface Area
253.77
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
0.166
Admet Ext Ppb Applicability#Md
14.8762
Fda Maximum Daily Dose (Fdamdd)
0.965
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
21.5385
Admet Ext Ppb Applicability#Mdpvalue
1e-06
Molecular Fractional Polar Surface Area
0.131
Admet Ext Hepatotoxic Applicability#Md
16.9898
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.697