Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 2Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26431
- Core Entity Id
- 32568
- Source Entity Count
- 1
- Preferred Name
- Michelenolide
- Name En
- Pubchem Id
- 442278
- Smiles Canonical
- CC12CCC3C(C4C(O4)(CCC1O2)C)OC(=O)C3=C
- Molecular Formula
- C15H20O4
- Molecular Weight
- 264.3210
- Inchikey
- ZNURDDCKOFUOKI-NMAMFNKQSA-N
- Inchi
- InChI=1S/C15H20O4/c1-8-9-4-6-14(2)10(18-14)5-7-15(3)12(19-15)11(9)17-13(8)16/h9-12H,1,4-7H2,2-3H3/t9-,10+,11-,12+,14+,15+/m0/s1
- Isomeric Smiles
- C[C@@]12CC[C@@H]3[C@@H]([C@@H]4[C@](O4)(CC[C@H]1O2)C)OC(=O)C3=C
- Cas Id
- 66392-96-9
- Ob Score
- 47.5357
- Mol Logp
- 1.9732
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3810
- Polar Surface Area
- 51.3600
- Molecular Volume
- 221.5700
- Alogp
- 1.6880
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Michelenolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Michelenolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Michelenolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Michelenolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Michelenolide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1S,2R,4R,7R,9R,12S)-4,9-dimethyl-13-methylidene-3,8,15-trioxatetracyclo(10.3.0.02,4.07,9)pentadecan-14-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2R,4R,7R,9R,12S)-4,9-dimethyl-13-methylidene-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-14-one
Role
alias
Source
HERB_v2
Preferred
No
Name
66392-96-9
Role
alias
Source
HERB_v2
Preferred
No
Name
66392-96-9
Role
alias
Source
TCMBank
Preferred
No
Name
66392-96-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09506
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09506
Role
alias
Source
HERB_v2
Preferred
No
Name
C09506
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:6921
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6921
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID60282880
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID60282880
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60331786
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60331786
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27107359
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27107359
Role
alias
Source
itcmdb_public
Preferred
No
Name
michelenolide
Role
alias
Source
TCMBank
Preferred
No
Name
长叶天名精;乌心石
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHANG YE TIAN MING JING;WU XIN SHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Longleaf Carpesium;Formosan Michelia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,2R,4R,7R,9R,12S)-4,9-dimethyl-13-methylidene-3,8,15-trioxatetracyclo(10.3.0.02,4.07,9)pentadecan-14-one(1S,2R,4R,7R,9R,12S)-4,9-dimethyl-13-methylidene-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-14-one66392-96-9C09506CHEBI:6921DTXCID60282880DTXSID60331786Q27107359长叶天名精;乌心石CHANG YE TIAN MING JING;WU XIN SHILongleaf Carpesium;Formosan Michelia*
Cross References
Trusted external identifiers retained for this final record.
Cas
66392-96-9
Herb
HBIN035495
Npass
NPC112767
Tcmid
14820
Tcmsp
MOL000623
Sym Map
SMIT03178
Pub Chem
442278
Tcmbank
TCMBANKIN004753TCMBANKIN052263
Etcm Ingredient
Michelenolide
Itcmdb Generated
ITX-INGREDIENT-4D5C5A60E9D4ITX-INGREDIENT-29A5F214E316
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.36609
Jx
1.56131
Jy
1.64133
Bic
0.73415
Cic
0.88183
Phi
2.21188
Sic
0.7924
Log D
1.688
Sc 0
19
Sc 1
22
Sc 2
37
Type
Other ingredients
Alog P
1.688
Chi 0
13.4138
Chi 1
8.92908
Chi 2
9.49688
In Ch I
InChI=1S/C15H20O4/c1-8-9-4-6-14(2)10(18-14)5-7-15(3)12(19-15)11(9)17-13(8)16/h9-12H,1,4-7H2,2-3H3/t9-,10+,11-,12+,14+,15+/m0/s1
Mol Wt
264.321
Pmi X
140.365
Cas Id
66392-96-9
Energy
175.99
Sc 3 C
14
Sc 3 P
48
Smiles
CC12CCC3C(C4C(O4)(CCC1O2)C)OC(=O)C3=C
Zagreb
118
Chi 3 C
2.56767
Chi 3 P
7.94753
Chi V 0
11.4779
Chi V 1
7.18345
Chi V 2
6.84928
Kappa 1
12.719
Kappa 2
3.79985
Kappa 3
2
Mol Log P
1.9732
Sc 3 Ch
2
Version
v1,v2
Alog P Mr
67.31
Chi 3 Ch
0.40824
Dipole X
-2.7704
Dipole Y
-0.52437
Dipole Z
-1.86064
Iac Mean
1.36125
In Ch Ikey
ZNURDDCKOFUOKI-NMAMFNKQSA-N
Is Chiral
0
Ob Score
47.5357116447.53571247.536
Suppress
0
Tcm Name
长叶天名精;乌心石
Admet Bbb
-0.33
Chi V 3 C
1.59081
Chi V 3 P
5.24299
Es Sum D O
11.768
Es Sum T N
0
E Adj Equ
298.643
E Adj Mag
459.5
Hba Count
4
Hbd Count
0
Iac Total
53.0888
Jurs Rasa
0.7022
Jurs Rncg
0.23581
Jurs Rncs
7.42841
Jurs Rpcg
0.35081
Jurs Rpcs
3.30454
Jurs Rpsa
0.29779
Jurs Sasa
422.374
Jurs Tasa
296.594
Jurs Tpsa
125.78
Num Atoms
19
Num Bonds
22
Num Rings
4
Shadow Xy
71.4668
Shadow Xz
39.8614
Shadow Yz
36.9076
Shadow Nu
2.3138
Tcm Name2
CHANG YE TIAN MING JING;WU XIN SHI
V Adj Equ
193.045
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/5913.mol2
Reference
658, 4736
Chi V 3 Ch
0.2357
Dipole Mag
3.37816
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
17.226
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.0629
Kappa 2 Am
3.48388
Kappa 3 Am
1.80747
Num Hdonors
0
Num Chains
4
Num Rings3
2
Num Rings4
0
Num Rings5
1
Num Rings6
0
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
3.912
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.37
Es Sum S Ch3
4.284
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-283.255
Jurs Dpsa 3
54.257
Jurs Fnsa 1
0.83531
Jurs Fnsa 2
-1.29767
Jurs Fnsa 3
-0.10998
Jurs Fpsa 1
0.16468
Jurs Fpsa 2
0.13553
Jurs Fpsa 3
0.01848
Jurs Pnsa 1
352.815
Jurs Pnsa 2
-548.101
Jurs Pnsa 3
-46.4499
Jurs Ppsa 1
69.5595
Jurs Ppsa 3
7.8071
Jurs Wnsa 1
149.02
Jurs Wnsa 2
-231.504
Jurs Wnsa 3
-19.6193
Jurs Wpsa 1
29.3802
Jurs Wpsa 3
3.29752
Num Pi Bonds
0
Tcm Name En
Longleaf Carpesium;Formosan Michelia*
Admet Psa 2 D
44.091
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.886
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.364
Es Sum Sss Nh
0
Es Sum Ssss C
-0.147
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
1.688
Admet Ext Ppb
-1.79027
Drug Likeness
0.381
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
2
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
4
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
18
Organic Count
19
Rad Of Gyration
2.79624
Shadow Xyfrac
0.59485
Shadow Xzfrac
0.67926
Shadow Yzfrac
0.71079
Strain Energy
52.95
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
264.136
Molecular Sasa
407.402
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
11.6525
Shadow Ylength
10.3105
Shadow Zlength
5.03606
Admet Bbb Level
2
Isomeric Smiles
C[C@@]12CC[C@@H]3[C@@H]([C@@H]4[C@](O4)(CC[C@H]1O2)C)OC(=O)C3=C
Molecular Savol
351.215
Molecule Weight
264.35
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.82073
Admet Solubility
-3.732
Canonical Smiles
CC12CCC3C(C4C(O4)(CCC1O2)C)OC(=O)C3=C
Herb Alias Names
66392-96-9DTXSID60331786(1S,2R,4R,7R,9R,12S)-4,9-dimethyl-13-methylidene-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-14-one(1S,2R,4R,7R,9R,12S)-4,9-dimethyl-13-methylidene-3,8,15-trioxatetracyclo(10.3.0.02,4.07,9)pentadecan-14-oneC09506CHEBI:6921DTXCID60282880Q27107359
Minimized Energy
123.04
Molecular Weight
264.140
Molecular Volume
221.57
Molecular Weight
264.32
Num Macro Chains
0
Molecular Formula
C15H20O4
Molecular Formula
C15H20O4
Molecular Formula
C15H20O4
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
61.5827
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.472
Admet Ext Hepatotoxic
-3.67949
Admet Unknown Alog P98
0
Molecular Surface Area
263.03
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
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
51.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.151
Admet Ext Ppb Applicability#Md
11.5784
Fda Maximum Daily Dose (Fdamdd)
0.633
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.78555
Admet Ext Ppb Applicability#Mdpvalue
0.217621
Molecular Fractional Polar Surface Area
0.195
Admet Ext Hepatotoxic Applicability#Md
11.8365
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.15797
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000312
Quantitative Estimate Of Drug Likeness（Qed）
0.381