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Herb: 3Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26434
- Core Entity Id
- 32571
- Source Entity Count
- 1
- Preferred Name
- Micheliolide
- Name En
- Pubchem Id
- 442279
- Smiles Canonical
- CC1=C2CCC(C2C3C(CC1)C(=C)C(=O)O3)(C)O
- Molecular Formula
- C15H20O3
- Molecular Weight
- 248.3220
- Inchikey
- RDJAFOWISVMOJY-PWNZVWSESA-N
- Inchi
- InChI=1S/C15H20O3/c1-8-4-5-11-9(2)14(16)18-13(11)12-10(8)6-7-15(12,3)17/h11-13,17H,2,4-7H2,1,3H3/t11-,12-,13-,15+/m0/s1
- Isomeric Smiles
- CC1=C2CC[C@@]([C@@H]2[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)(C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.3555
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4060
- Polar Surface Area
- 46.5300
- Molecular Volume
- 209.9100
- Alogp
- 2.3400
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Micheliolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Micheliolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Micheliolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
micheliolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3aS,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylene-3a,4,5,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aS,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylene-3a,4,5,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aS,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aS,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aS,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aS,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aS,9R,9aS,9bS,Z)-9-hydroxy-6,9-dimethyl-3-methylene-3,3a,4,5,7,8,9,9a-octahydroazuleno[4,5-b]furan-2(9bH)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aS,9R,9aS,9bS,Z)-9-hydroxy-6,9-dimethyl-3-methylene-3,3a,4,5,7,8,9,9a-octahydroazuleno[4,5-b]furan-2(9bH)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
68370-47-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
68370-47-8
Role
alias
Source
HERB_v2
Preferred
No
Name
C15H20O3
Role
alias
Source
HERB_v2
Preferred
No
Name
C15H20O3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6922
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6922
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20331787
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20331787
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mecheliolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mecheliolide
Role
alias
Source
HERB_v2
Preferred
No
Name
乌心石
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU XIN SHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Formosan MicheIia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3aS,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylene-3a,4,5,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2(3H)-one(3aS,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one(3aS,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one(3aS,9R,9aS,9bS,Z)-9-hydroxy-6,9-dimethyl-3-methylene-3,3a,4,5,7,8,9,9a-octahydroazuleno[4,5-b]furan-2(9bH)-one68370-47-8C15H20O3CHEBI:6922DTXSID20331787Mecheliolide乌心石WU XIN SHIFormosan MicheIia*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035498
Npass
NPC156485
Tcmid
14822
Pub Chem
442279
Tcmbank
TCMBANKIN021941TCMBANKIN056656
Etcm Ingredient
Micheliolide
Itcmdb Generated
ITX-INGREDIENT-724A5721BFC0ITX-INGREDIENT-863A7CB937E5
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.53049
Jx
2.01616
Jy
2.07865
Bic
0.78046
Cic
0.63943
Phi
2.54595
Sic
0.84665
Log D
2.34
Sc 0
18
Sc 1
20
Sc 2
32
Alog P
2.34
Chi 0
13.077
Chi 1
8.41552
Chi 2
8.67133
In Ch I
InChI=1S/C15H20O3/c1-8-4-5-11-9(2)14(16)18-13(11)12-10(8)6-7-15(12,3)17/h11-13,17H,2,4-7H2,1,3H3/t11-,12-,13-,15+/m0/s1
Mol Wt
248.3219999999999
Pmi X
115.283
Energy
45.1
Sc 3 C
11
Sc 3 P
45
Smiles
CC1=C2CCC(C2C3C(CC1)C(=C)C(=O)O3)(C)O
Zagreb
104
Chi 3 C
2.2188
Chi 3 P
7.39996
Chi V 0
11.0313
Chi V 1
6.72271
Chi V 2
6.18074
Kappa 1
13.005
Kappa 2
4.25
Kappa 3
1.89629
Mol Log P
2.355500000000001
Sc 3 Ch
0
Alog P Mr
68.658
Chi 3 Ch
0
Dipole X
0.44376
Dipole Y
3.39946
Dipole Z
-0.00031
Iac Mean
1.3059
In Ch Ikey
RDJAFOWISVMOJY-PWNZVWSESA-N
Is Chiral
0
Tcm Name
乌心石
Admet Bbb
-0.175
Chi V 3 C
1.28494
Chi V 3 P
5.00241
Es Sum D O
11.714
Es Sum T N
0
E Adj Equ
253.724
E Adj Mag
384
Hba Count
2
Hbd Count
0
Iac Total
49.6244
Jurs Rasa
0.74409
Jurs Rncg
0.2817
Jurs Rncs
10.0812
Jurs Rpcg
0.55469
Jurs Rpcs
4.55511
Jurs Rpsa
0.2559
Jurs Sasa
400.544
Jurs Tasa
298.043
Jurs Tpsa
102.501
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
65.4568
Shadow Xz
37.3918
Shadow Yz
33.1137
Shadow Nu
1.8695
Tcm Name2
WU XIN SHI
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/5915.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
3.4283
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
10.596
Es Sum Ss O
5.522
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.1217
Kappa 2 Am
3.78059
Kappa 3 Am
1.64525
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
1
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
3.873
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
3.009
Es Sum S Ch3
4.018
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-337.264
Jurs Dpsa 3
45.5207
Jurs Fnsa 1
0.921
Jurs Fnsa 2
-1.27319
Jurs Fnsa 3
-0.10591
Jurs Fpsa 1
0.07899
Jurs Fpsa 2
0.0411
Jurs Fpsa 3
0.00774
Jurs Pnsa 1
368.904
Jurs Pnsa 2
-509.966
Jurs Pnsa 3
-42.4176
Jurs Ppsa 1
31.6399
Jurs Ppsa 3
3.10304
Jurs Wnsa 1
147.762
Jurs Wnsa 2
-204.264
Jurs Wnsa 3
-16.9901
Jurs Wpsa 1
12.6732
Jurs Wpsa 3
1.2429
Num Pi Bonds
0
Tcm Name En
Formosan MicheIia*
Admet Psa 2 D
47.046
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
1
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.587
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.151
Es Sum Sss Nh
0
Es Sum Ssss C
-0.756
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
2.34
Admet Ext Ppb
0.905086
Drug Likeness
0.406
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
0
Es Count Dss C
4
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
3
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
15
Organic Count
18
Rad Of Gyration
2.2392
Shadow Xyfrac
0.71581
Shadow Xzfrac
0.6614
Shadow Yzfrac
0.67698
Strain Energy
10.79
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
248.141
Molecular Sasa
412.839
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.2806
Shadow Ylength
8.89481
Shadow Zlength
5.49911
Admet Bbb Level
2
Isomeric Smiles
CC1=C2CC[C@@]([C@@H]2[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)(C)O
Molecular Savol
356.133
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.13611
Admet Solubility
-3.493
Canonical Smiles
CC1=C2CCC(C2C3C(CC1)C(=C)C(=O)O3)(C)O
Herb Alias Names
68370-47-8CHEBI:6922(3aS,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-oneDTXSID20331787Mecheliolide(3aS,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylene-3a,4,5,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2(3H)-oneC15H20O3(3aS,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one(3aS,9R,9aS,9bS,Z)-9-hydroxy-6,9-dimethyl-3-methylene-3,3a,4,5,7,8,9,9a-octahydroazuleno[4,5-b]furan-2(9bH)-one
Minimized Energy
34.31
Molecular Weight
248.140
Molecular Volume
209.91
Molecular Weight
248.32 g/mol
Num Macro Chains
0
Molecular Formula
C15H20O3
Molecular Formula
C15H20O3
Molecular Formula
C15H20O3
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.324
Admet Ext Hepatotoxic
-3.83459
Admet Unknown Alog P98
0
Molecular Surface Area
255.73
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
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.205
Admet Ext Ppb Applicability#Md
10.4269
Fda Maximum Daily Dose (Fdamdd)
0.225
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.97462
Admet Ext Ppb Applicability#Mdpvalue
0.766555
Molecular Fractional Polar Surface Area
0.181
Admet Ext Hepatotoxic Applicability#Md
11.4189
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.400418
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001504
Quantitative Estimate Of Drug Likeness（Qed）
0.406