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Herb: 4Ingredient: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26457
- Core Entity Id
- 32596
- Source Entity Count
- 1
- Preferred Name
- Mikanolide
- Name En
- Pubchem Id
- 442282
- Smiles Canonical
- CC12CC3C(C4C=C(C5C(C1O2)O5)C(=O)O4)C(=C)C(=O)O3
- Molecular Formula
- C15H14O6
- Molecular Weight
- 290.2710
- Inchikey
- JRZGAAFGODYEEA-ATNXOXLHSA-N
- Inchi
- InChI=1S/C15H14O6/c1-5-9-7-3-6(14(17)18-7)10-11(20-10)12-15(2,21-12)4-8(9)19-13(5)16/h3,7-12H,1,4H2,2H3/t7-,8+,9+,10-,11-,12+,15+/m1/s1
- Isomeric Smiles
- C[C@]12C[C@H]3[C@H]([C@H]4C=C([C@@H]5[C@H]([C@@H]1O2)O5)C(=O)O4)C(=C)C(=O)O3
- Cas Id
- Ob Score
- Mol Logp
- 0.2646
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3620
- Polar Surface Area
- 77.6600
- Molecular Volume
- 219.1700
- Alogp
- 0.1270
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mikanolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mikanolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mikanolide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Mikanolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
mikanolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,4R,5S,7S,9S,13R,14R)-7-methyl-12-methylidene-3,6,10,15-tetraoxapentacyclo(12.2.1.02,4.05,7.09,13)heptadec-1(17)-ene-11,16-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,4R,5S,7S,9S,13R,14R)-7-methyl-12-methylidene-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1,10:2,3-diepoxy-6,8-dihydroxy-11-vinylgermacr-4-ene 12,14-di-gamma-lactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,10:2,3-diepoxy-6,8-dihydroxy-11-vinylgermacr-4-ene 12,14-di-gamma-lactone
Role
alias
Source
HERB_v2
Preferred
No
Name
7,10a-dimethyl-1a,1b,2a,6a,7,9a,10,10a-octahydro-4H-6,3-methenofuro(3,2-c)bisoxireno(f,h)oxacycloundecin-4,8(6H)-dione or 1,10:2,3-diepoxy-6,8-dihydroxygermacr-4-ene-11-vinyl-12,14-di-gamma-lactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,10a-dimethyl-1a,1b,2a,6a,7,9a,10,10a-octahydro-4H-6,3-methenofuro(3,2-c)bisoxireno(f,h)oxacycloundecin-4,8(6H)-dione or 1,10:2,3-diepoxy-6,8-dihydroxygermacr-4-ene-11-vinyl-12,14-di-gamma-lactone
Role
alias
Source
HERB_v2
Preferred
No
Name
C09511
Role
alias
Source
HERB_v2
Preferred
No
Name
C09511
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6936
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6936
Role
alias
Source
itcmdb_public
Preferred
No
Name
JRZGAAFGODYEEA-ATNXOXLHSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
JRZGAAFGODYEEA-ATNXOXLHSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27107366
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27107366
Role
alias
Source
HERB_v2
Preferred
No
Name
薇甘菊;假泽兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WEI GAN JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CIimbing Hempweed;Heartshape Mikania
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,4R,5S,7S,9S,13R,14R)-7-methyl-12-methylidene-3,6,10,15-tetraoxapentacyclo(12.2.1.02,4.05,7.09,13)heptadec-1(17)-ene-11,16-dione(2R,4R,5S,7S,9S,13R,14R)-7-methyl-12-methylidene-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione1,10:2,3-diepoxy-6,8-dihydroxy-11-vinylgermacr-4-ene 12,14-di-gamma-lactone7,10a-dimethyl-1a,1b,2a,6a,7,9a,10,10a-octahydro-4H-6,3-methenofuro(3,2-c)bisoxireno(f,h)oxacycloundecin-4,8(6H)-dione or 1,10:2,3-diepoxy-6,8-dihydroxygermacr-4-ene-11-vinyl-12,14-di-gamma-lactoneC09511CHEBI:6936JRZGAAFGODYEEA-ATNXOXLHSA-NQ27107366薇甘菊;假泽兰WEI GAN JUCIimbing Hempweed;Heartshape Mikania
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035522
Npass
NPC240563
Tcmid
14842
Sym Map
SMIT25455
Pub Chem
442282
Tcmbank
TCMBANKIN030850TCMBANKIN056660
Etcm Ingredient
Mikanolide
Itcmdb Generated
ITX-INGREDIENT-2BC805B28DC7ITX-INGREDIENT-8854DECEEDAEITX-INGREDIENT-36015B301C21
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.49922
Jx
1.51582
Jy
1.61204
Bic
0.7203
Cic
0.89308
Phi
2.04982
Sic
0.79667
Log D
0.127
Sc 0
21
Sc 1
25
Sc 2
42
Type
Other ingredients
Alog P
0.127
Chi 0
14.5161
Chi 1
9.97698
Chi 2
10.5143
In Ch I
InChI=1S/C15H14O6/c1-5-9-7-3-6(14(17)18-7)10-11(20-10)12-15(2,21-12)4-8(9)19-13(5)16/h3,7-12H,1,4H2,2H3/t7-,8+,9+,10-,11-,12+,15+/m1/s1
Mol Wt
290.271
Pmi X
191.932
Energy
350.36
Sc 3 C
14
Sc 3 P
58
Smiles
CC12CC3C(C4C=C(C5C(C1O2)O5)C(=O)O4)C(=C)C(=O)O3
Zagreb
134
Chi 3 C
2.43698
Chi 3 P
8.91609
Chi V 0
11.4052
Chi V 1
7.13585
Chi V 2
6.56325
Kappa 1
13.44
Kappa 2
4.09297
Kappa 3
1.92627
Mol Log P
0.2645999999999997
Sc 3 Ch
2
Version
v2
Alog P Mr
67.517
Chi 3 Ch
0.43982
Dipole X
0.35201
Dipole Y
0.85851
Dipole Z
0.49859
Iac Mean
1.48882
In Ch Ikey
JRZGAAFGODYEEA-ATNXOXLHSA-N
Is Chiral
0
Suppress
0
Tcm Name
薇甘菊;假泽兰
Admet Bbb
-1.227
Chi V 3 C
1.30404
Chi V 3 P
4.92392
Es Sum D O
23.875
Es Sum T N
0
E Adj Equ
355.864
E Adj Mag
536.955
Hba Count
6
Hbd Count
0
Iac Total
52.1088
Jurs Rasa
0.4914
Jurs Rncg
0.17953
Jurs Rncs
4.11672
Jurs Rpcg
0.21768
Jurs Rpcs
2.4185
Jurs Rpsa
0.50859
Jurs Sasa
429.575
Jurs Tasa
211.094
Jurs Tpsa
218.481
Num Atoms
21
Num Bonds
25
Num Rings
5
Shadow Xy
73.7237
Shadow Xz
38.2095
Shadow Yz
35.9162
Shadow Nu
2.57159
Tcm Name2
WEI GAN JU
V Adj Equ
224.92
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/5922.mol2
Reference
658
Chi V 3 Ch
0.25393
Dipole Mag
1.05335
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
22.251
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.2286
Kappa 2 Am
3.52012
Kappa 3 Am
1.61327
Num Hdonors
0
Num Chains
4
Num Rings3
2
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
3.811
Es Sum Dds N
0
Es Sum Ds Ch
1.766
Es Sum Dss C
0.118
Es Sum S Ch3
1.989
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-188.532
Jurs Dpsa 3
80.8877
Jurs Fnsa 1
0.71944
Jurs Fnsa 2
-1.45572
Jurs Fnsa 3
-0.15371
Jurs Fpsa 1
0.28055
Jurs Fpsa 2
0.37593
Jurs Fpsa 3
0.03459
Jurs Pnsa 1
309.054
Jurs Pnsa 2
-625.339
Jurs Pnsa 3
-66.0286
Jurs Ppsa 1
120.522
Jurs Ppsa 3
14.8592
Jurs Wnsa 1
132.762
Jurs Wnsa 2
-268.63
Jurs Wnsa 3
-28.3643
Jurs Wpsa 1
51.7731
Jurs Wpsa 3
6.38312
Num Pi Bonds
0
Tcm Name En
CIimbing Hempweed;Heartshape Mikania
Admet Psa 2 D
70.321
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.566
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.595
Es Sum Sss Nh
0
Es Sum Ssss C
-0.368
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
0
Admet Alog P98
0.127
Admet Ext Ppb
-3.06416
Drug Likeness
0.362
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
4
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
6
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
21
Organic Count
21
Rad Of Gyration
2.98712
Shadow Xyfrac
0.59961
Shadow Xzfrac
0.73688
Shadow Yzfrac
0.7512
Strain Energy
41.61
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
290.079
Molecular Sasa
398.828
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
11.5475
Shadow Ylength
10.6474
Shadow Zlength
4.4904
Admet Bbb Level
3
Isomeric Smiles
C[C@]12C[C@H]3[C@H]([C@H]4C=C([C@@H]5[C@H]([C@@H]1O2)O5)C(=O)O4)C(=C)C(=O)O3
Molecular Savol
351.184
Num Atom Classes
21
Num Bridge Bonds
13
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.68355
Admet Solubility
-2.652
Canonical Smiles
CC12CC3C(C4C=C(C5C(C1O2)O5)C(=O)O4)C(=C)C(=O)O3
Herb Alias Names
(2R,4R,5S,7S,9S,13R,14R)-7-methyl-12-methylidene-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione(2R,4R,5S,7S,9S,13R,14R)-7-methyl-12-methylidene-3,6,10,15-tetraoxapentacyclo(12.2.1.02,4.05,7.09,13)heptadec-1(17)-ene-11,16-dione7,10a-dimethyl-1a,1b,2a,6a,7,9a,10,10a-octahydro-4H-6,3-methenofuro(3,2-c)bisoxireno(f,h)oxacycloundecin-4,8(6H)-dione or 1,10:2,3-diepoxy-6,8-dihydroxygermacr-4-ene-11-vinyl-12,14-di-gamma-lactone7,10a-dimethyl-1a,1b,2a,6a,7,9a,10,10a-octahydro-4H-6,3-methenofuro[3,2-c]bisoxireno[f,h]oxacycloundecin-4,8(6H)-dione or 1,10:2,3-diepoxy-6,8-dihydroxygermacr-4-ene-11-vinyl-12,14-di-gamma-lactoneC09511CHEBI:6936JRZGAAFGODYEEA-ATNXOXLHSA-NQ271073661,10:2,3-diepoxy-6,8-dihydroxy-11-vinylgermacr-4-ene 12,14-di-gamma-lactone
Minimized Energy
308.75
Molecular Weight
290.080
Molecular Volume
219.17
Molecular Weight
290.27 g/mol
Num Macro Chains
0
Molecular Formula
C15H14O6
Molecular Formula
C15H14O6
Molecular Formula
C15H14O6
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
21
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
94.4526
Num Bridge Head Atoms
2
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.447
Admet Ext Hepatotoxic
-2.62211
Admet Unknown Alog P98
0
Molecular Surface Area
250.02
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
6
Molecular Polar Surface Area
77.66
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.236
Admet Ext Ppb Applicability#Md
12.9857
Fda Maximum Daily Dose (Fdamdd)
0.468
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.5308
Admet Ext Ppb Applicability#Mdpvalue
0.005891
Molecular Fractional Polar Surface Area
0.31
Admet Ext Hepatotoxic Applicability#Md
13.0491
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000085
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000001
Quantitative Estimate Of Drug Likeness（Qed）
0.443