Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Reference: 3Target: 3Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11790
- Core Entity Id
- 16274
- Source Entity Count
- 1
- Preferred Name
- Atractylodin
- Name En
- Pubchem Id
- 5321047
- Smiles Canonical
- C/C=C/C#CC#C/C=C/c1ccco1
- Molecular Formula
- C13H10O
- Molecular Weight
- 182.2220
- Inchikey
- GRBKWAXRYIITKG-QFMFQGICSA-N
- Inchi
- InChI=1S/C13H10O/c1-2-3-4-5-6-7-8-10-13-11-9-12-14-13/h2-3,8-12H,1H3/b3-2+,10-8+
- Isomeric Smiles
- C/C=C/C#CC#C/C=C/C1=CC=CO1
- Cas Id
- 55290-63-6
- Ob Score
- 44.4928
- Mol Logp
- 2.8757
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6090
- Polar Surface Area
- 13.1400
- Molecular Volume
- 157.0900
- Alogp
- 3.8270
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Atractylodin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Atractylodin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Atractylodin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Atractylodin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Atractylodin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
苍术(茅苍术);北苍术;关苍术;朝鲜苍术
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CANG ZHU;BEI CANG ZHU;GUAN CANG ZHU;CHAO XIAN CANG ZHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Swordlike Atractylodes;Chinese Atractylodes;Japanese Atractylodes;Koraen Atractylodes
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E,E)-2-(1,7-Nonadiene-3,5-diynyl)furan
Role
alias
Source
HERB_v2
Preferred
No
Name
(E,E)-2-(1,7-Nonadiene-3,5-diynyl)furan
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-((1E,7E)-Nona-1,7-dien-3,5-diyn-1-yl)furan-1-yl)furan
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-((1E,7E)-Nona-1,7-dien-3,5-diyn-1-yl)furan-1-yl)furan
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(NONA-1,7-DIEN-3,5-DIYN-1-YL)FURAN
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(NONA-1,7-DIEN-3,5-DIYN-1-YL)FURAN
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(1E,7E)-nona-1,7-dien-3,5-diynyl]furan
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(1E,7E)-nona-1,7-dien-3,5-diynyl]furan
Role
alias
Source
itcmdb_public
Preferred
No
Name
55290-63-6
Role
alias
Source
HERB_v2
Preferred
No
Name
55290-63-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
Atractydin
Role
alias
Source
HERB_v2
Preferred
No
Name
Atractydin
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901019940
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901019940
Role
alias
Source
HERB_v2
Preferred
No
Name
Furan, 2-(1,7-nonadiene-3,5-diynyl)-, (E,E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Furan, 2-(1,7-nonadiene-3,5-diynyl)-, (E,E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
V73E8B6UAC
Role
alias
Source
HERB_v2
Preferred
No
Name
V73E8B6UAC
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
苍术(茅苍术);北苍术;关苍术;朝鲜苍术CANG ZHU;BEI CANG ZHU;GUAN CANG ZHU;CHAO XIAN CANG ZHUSwordlike Atractylodes;Chinese Atractylodes;Japanese Atractylodes;Koraen Atractylodes(E,E)-2-(1,7-Nonadiene-3,5-diynyl)furan2-((1E,7E)-Nona-1,7-dien-3,5-diyn-1-yl)furan-1-yl)furan2-(NONA-1,7-DIEN-3,5-DIYN-1-YL)FURAN2-[(1E,7E)-nona-1,7-dien-3,5-diynyl]furan55290-63-6AtractydinDTXSID901019940Furan, 2-(1,7-nonadiene-3,5-diynyl)-, (E,E)-V73E8B6UAC
Cross References
Trusted external identifiers retained for this final record.
Cas
55290-63-6
Herb
HBIN017294HBIN017280
Npass
NPC131311
Tcmid
196933252
Tcmsp
MOL000163
Sym Map
SMIT01281SMIT02820
Tcm Id
6497
Pub Chem
5321047
Tcmbank
TCMBANKIN052075TCMBANKIN059425
Etcm Ingredient
Atractylodin
Itcmdb Generated
ITX-INGREDIENT-527FA8BF446BITX-INGREDIENT-EE4685A8A3CE
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.89629
Jx
2.40651
Jy
2.45919
Bic
0.64478
Cic
0.91106
Phi
4.55642
Sic
0.7607
Log D
3.827
Sc 0
14
Sc 1
14
Sc 2
15
Alog P
3.827
Chi 0
10.0626
Chi 1
6.93185
Chi 2
5.06047
In Ch I
InChI=1S/C13H10O/c1-2-3-4-5-6-7-8-10-13-11-9-12-14-13/h2-3,8-12H,1H3/b3-2+,10-8+
Mol Wt
182.222
Pmi X
9.64748
Cas Id
55290-63-6
Energy
66.17
Sc 3 C
1
Sc 3 P
16
Smiles
C([H])(=C([H])\c1oc([H])c([H])c1[H])/C#CC#C\C(=C([H])\C([H])([H])[H])[H]
Zagreb
58
Chi 3 C
0.20412
Chi 3 P
3.69067
Chi V 0
7.94969
Chi V 1
4.2552
Chi V 2
2.38742
Kappa 1
12.0714
Kappa 2
8.31999
Kappa 3
6.1875
Mol Log P
2.875700000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
61.254
Chi 3 Ch
0
Dipole X
-4.04638
Dipole Y
0.59425
Dipole Z
0.00018
Iac Mean
1.19642
In Ch Ikey
GRBKWAXRYIITKG-QFMFQGICSA-N
Is Chiral
0
Ob Score
44.4928269
Suppress
1
Tcm Name
苍术(茅苍术);北苍术;关苍术;朝鲜苍术
Admet Bbb
0.83
Chi V 3 C
0.06804
Chi V 3 P
1.33095
Es Sum D O
0
Es Sum T N
0
E Adj Equ
121.02
E Adj Mag
147.207
Hba Count
1
Hbd Count
0
Iac Total
28.7141
Jurs Rasa
0.9436
Jurs Rncg
0.45631
Jurs Rncs
11.3429
Jurs Rpcg
0.64048
Jurs Rpcs
5.10491
Jurs Rpsa
0.05639
Jurs Sasa
440.766
Jurs Tasa
415.908
Jurs Tpsa
24.8579
Num Atoms
14
Num Bonds
14
Num Rings
1
Shadow Xy
64.1096
Shadow Xz
52.5621
Shadow Yz
13.5785
Shadow Nu
5.3851
Tcm Name2
CANG ZHU;BEI CANG ZHU;GUAN CANG ZHU;CHAO XIAN CANG ZHU
V Adj Equ
115.968
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/727.mol2
Reference
6, 660, 5511
Chi V 3 Ch
0
Dipole Mag
4.08977
Es Sum Aa N
0
Es Sum Aa O
5.076
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
10.93
Kappa 1 Am
9.96417
Kappa 2 Am
6.40193
Kappa 3 Am
4.49933
Num Hdonors
0
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
5.32
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.792
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
7.13
Es Sum Dss C
0
Es Sum S Ch3
1.915
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-338.842
Jurs Dpsa 3
23.5942
Jurs Fnsa 1
0.88437
Jurs Fnsa 2
-0.61647
Jurs Fnsa 3
-0.04757
Jurs Fpsa 1
0.11562
Jurs Fpsa 2
0.01478
Jurs Fpsa 3
0.00596
Jurs Pnsa 1
389.804
Jurs Pnsa 2
-271.715
Jurs Pnsa 3
-20.9644
Jurs Ppsa 1
50.962
Jurs Ppsa 3
2.62984
Jurs Wnsa 1
171.812
Jurs Wnsa 2
-119.763
Jurs Wnsa 3
-9.24038
Jurs Wpsa 1
22.4623
Jurs Wpsa 3
1.15914
Num Pi Bonds
0
Tcm Name En
Swordlike Atractylodes;Chinese Atractylodes;Japanese Atractylodes;Koraen Atractylodes
Admet Psa 2 D
12.554
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
0
Es Count T Ch
0
Es Count Ts C
4
Es Sum Ss Ch2
0
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
1
Num H Donors
0
Admet Alog P98
3.827
Admet Ext Ppb
-3.82267
Drug Likeness
0.609
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
4
Es Count Dss C
0
Es Count S Ch3
1
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
1
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
5
Organic Count
14
Rad Of Gyration
4.58069
Shadow Xyfrac
0.64712
Shadow Xzfrac
0.84359
Shadow Yzfrac
0.73809
Strain Energy
3.38
Es Count Ss Ch2
0
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
182.073
Molecular Sasa
410.059
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.3175
Shadow Ylength
5.40838
Shadow Zlength
3.4015
Admet Bbb Level
0
Isomeric Smiles
C/C=C/C#CC#C/C=C/C1=CC=CO1
Molecular Savol
363.446
Molecule Weight
182.221|182.23
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.83019
Admet Solubility
-3.968
Canonical Smiles
CC=CC#CC#CC=CC1=CC=CO1
Herb Alias Names
55290-63-62-[(1E,7E)-nona-1,7-dien-3,5-diynyl]furanAtractydinV73E8B6UAC(E,E)-2-(1,7-Nonadiene-3,5-diynyl)furanDTXSID901019940Furan, 2-(1,7-nonadiene-3,5-diynyl)-, (E,E)-2-(NONA-1,7-DIEN-3,5-DIYN-1-YL)FURAN2-((1E,7E)-Nona-1,7-dien-3,5-diyn-1-yl)furan-1-yl)furan
Minimized Energy
62.79
Molecular Weight
182.070
Molecular Volume
157.09
Molecular Weight
182.218
Molecule Formula
C13H10O
Num Macro Chains
0
Molecular Formula
C13H10O
Molecular Formula
C13H10O
Molecular Formula
C13H10O
Num Rotatable Bonds
1
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
14
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1281.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
33.3901
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-5.325
Admet Ext Hepatotoxic
-4.84972
Admet Unknown Alog P98
0
Molecular Surface Area
214.38
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
13.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.081
Admet Ext Ppb Applicability#Md
10.0779
Fda Maximum Daily Dose (Fdamdd)
0.481
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.6657
Admet Ext Ppb Applicability#Mdpvalue
0.885213
Molecular Fractional Polar Surface Area
0.061
Admet Ext Hepatotoxic Applicability#Md
11.5421
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000666
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000961
Quantitative Estimate Of Drug Likeness（Qed）
0.609