Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Reference: 2Target: 12Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11784
- Core Entity Id
- 16267
- Source Entity Count
- 1
- Preferred Name
- Atractylenolide i
- Name En
- Pubchem Id
- 14448072
- Smiles Canonical
- C=C1CCC[C@@]2(C)C=C3OC(=O)C(C)=C3C[C@@H]12
- Molecular Formula
- C15H18O2
- Molecular Weight
- 230.3070
- Inchikey
- ZTVSGQPHMUYCRS-SWLSCSKDSA-N
- Inchi
- InChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h8,12H,1,4-7H2,2-3H3/t12-,15+/m0/s1
- Isomeric Smiles
- CC1=C2C[C@H]3C(=C)CCC[C@@]3(C=C2OC1=O)C
- Cas Id
- 73069-13-3
- Ob Score
- 37.3650
- Mol Logp
- 3.5099
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4700
- Polar Surface Area
- 26.3000
- Molecular Volume
- 202.3600
- Alogp
- 3.3230
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Atractylenolide I
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Atractylenolide I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Atractylenolide i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Atractylenolide i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
atractylenolide I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
茯苓
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Poria cocos
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Atractylenolide
Role
alias
Source
TCMBank
Preferred
No
Name
(4aS,8aS)-3,8a-dimethyl-5-methylene-4a,6,7,8-tetrahydro-4H-benzo[f]benzofuran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(4aS,8aS)-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aS,8aS)-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aS,8aS)-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzoxol-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
73069-13-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
73069-13-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Atractylenolide 1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Atractylenolide I
Role
alias
Source
TCMBank
Preferred
No
Name
Atractylenolide-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Atractylenolide-I
Role
alias
Source
itcmdb_public
Preferred
No
Name
AtractylenolideI
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL449520
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL449520
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD09037395
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD09037395
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1898423
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1898423
Role
alias
Source
itcmdb_public
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.
茯苓Poria cocos(+)-Atractylenolide(4aS,8aS)-3,8a-dimethyl-5-methylene-4a,6,7,8-tetrahydro-4H-benzo[f]benzofuran-2-one(4aS,8aS)-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one(4aS,8aS)-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzoxol-2-one73069-13-3Atractylenolide 1Atractylenolide-1Atractylenolide-IAtractylenolideICHEMBL449520MFCD09037395SCHEMBL18984234.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
73069-13-3
Herb
HBIN017285
Npass
NPC317009
Tcmid
1965
Tcmsp
MOL000043
Sym Map
SMIT00385
Tcm Id
163746500
Pub Chem
144480725321018
Tcmbank
TCMBANKIN036817
Etcm Ingredient
Atractylenolide I
Itcmdb Generated
ITX-INGREDIENT-36E4D8CB420D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.73452
Jx
2.05285
Jy
2.1014
Bic
0.82557
Cic
0.35294
Phi
2.20846
Sic
0.91365
Log D
3.323
Sc 0
17
Sc 1
19
Sc 2
30
Type
Blood ingredients,Other ingredients
Alog P
3.323
Chi 0
12.2067
Chi 1
8.01065
Chi 2
8.06589
In Ch I
InChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h8,12H,1,4-7H2,2-3H3/t12-,15+/m0/s1
Mol Wt
230.307
Pmi X
70.8678
Cas Id
73069-13-3
Energy
24.31
Sc 3 C
10
Sc 3 P
42
Smiles
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])(C([H])=C2C(=C(C([H])([H])[H])C(=O)O2)C3([H])[H])[C@]3([H])C(=C([H])[H])C1([H])[H]
Zagreb
98
37 Flag
37
Chi 3 C
1.88704
Chi 3 P
7.09695
Chi V 0
10.5067
Chi V 1
6.33953
Chi V 2
5.77599
C Count
15
Kappa 1
12.0554
Kappa 2
4
Kappa 3
1.77777
Mol Log P
3.509900000000003
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
68.419
Chi 3 Ch
0
Dipole X
-4.12474
Dipole Y
-2.53656
Dipole Z
0.50285
Iac Mean
1.25322
In Ch Ikey
ZTVSGQPHMUYCRS-SWLSCSKDSA-N
Is Chiral
0
Ob Score
37.36537.36543137.36543134
Suppress
0
Tcm Name
茯苓
Admet Bbb
0.458
Chi V 3 C
1.25314
Chi V 3 P
4.63019
Es Sum D O
11.588
Es Sum T N
0
E Adj Equ
234.271
E Adj Mag
354.413
Hba Count
2
Hbd Count
0
Iac Total
43.8629
Jurs Rasa
0.79212
Jurs Rncg
0.27332
Jurs Rncs
6.5599
Jurs Rpcg
0.72111
Jurs Rpcs
6.79257
Jurs Rpsa
0.20787
Jurs Sasa
392.722
Jurs Tasa
311.086
Jurs Tpsa
81.636
Num Atoms
17
Num Bonds
19
Num Rings
3
Shadow Xy
58.7912
Shadow Xz
42.3085
Shadow Yz
33.3351
Shadow Nu
1.86256
V Adj Equ
162.275
V Adj Mag
199.421
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/茯苓/Structure/atractylenolide I.mol2
Chi V 3 Ch
0
Dipole Mag
4.8683
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
5.345
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.97
Kappa 2 Am
3.42242
Kappa 3 Am
1.46942
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
4.224
Es Sum Dds N
0
Es Sum Ds Ch
2.175
Es Sum Dss C
3.894
Es Sum S Ch3
4.138
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-351.179
Jurs Dpsa 3
37.9432
Jurs Fnsa 1
0.9471
Jurs Fnsa 2
-0.95148
Jurs Fnsa 3
-0.08799
Jurs Fpsa 1
0.05289
Jurs Fpsa 2
0.02154
Jurs Fpsa 3
0.00863
Jurs Pnsa 1
371.951
Jurs Pnsa 2
-373.664
Jurs Pnsa 3
-34.5526
Jurs Ppsa 1
20.7712
Jurs Ppsa 3
3.39053
Jurs Wnsa 1
146.073
Jurs Wnsa 2
-146.746
Jurs Wnsa 3
-13.5696
Jurs Wpsa 1
8.15732
Jurs Wpsa 3
1.33153
Num Pi Bonds
0
Tcm Name En
Poria 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
4.425
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.485
Es Sum Sss Nh
0
Es Sum Ssss C
0.137
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
3.323
Admet Ext Ppb
0.914937
Drug Likeness
0.47
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
1
Es Count Dss C
5
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
15
Organic Count
17
Rad Of Gyration
2.35164
Shadow Xyfrac
0.69276
Shadow Xzfrac
0.64702
Shadow Yzfrac
0.73162
Strain Energy
6.16
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
230.131
Molecular Sasa
403.308
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.0359
Shadow Ylength
7.68982
Shadow Zlength
5.92513
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=C2OC1=O)C
Molecular Savol
349.563
Molecule Weight
230.33
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.630609
Admet Solubility
-4.788
Canonical Smiles
CC1=C2CC3C(=C)CCCC3(C=C2OC1=O)C
Herb Alias Names
73069-13-3Atractylenolide-1AtractylenolideIAtractylenolide 1Atractylenolide-I(4aS,8aS)-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-oneCHEMBL449520MFCD09037395SCHEMBL1898423
Minimized Energy
18.15
Molecular Weight
230.130
Molecular Volume
202.36
Molecular Weight
230.302
Molecule Formula
C15H18O2
Num Macro Chains
0
Molecular Formula
C15H18O2
Molecular Formula
C15H18O2
Molecular Formula
C15H18O2
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
-3.168
Admet Ext Hepatotoxic
-5.32328
Admet Unknown Alog P98
0
Molecular Surface Area
242.56
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
0.122
Admet Ext Ppb Applicability#Md
10.514
Fda Maximum Daily Dose (Fdamdd)
0.811
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.2693
Admet Ext Ppb Applicability#Mdpvalue
0.729254
Molecular Fractional Polar Surface Area
0.108
Admet Ext Hepatotoxic Applicability#Md
9.81799
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.077797
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.130961
Quantitative Estimate Of Drug Likeness（Qed）
0.693