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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26516
- Core Entity Id
- 32662
- Source Entity Count
- 1
- Preferred Name
- Molli lactone
- Name En
- Pubchem Id
- 5319861
- Smiles Canonical
- C/C=C1C(=O)O[C@H]2CCC/C(C)=C\CC/C=C/12
- Molecular Formula
- C15H20O2
- Molecular Weight
- 232.3230
- Inchikey
- BLDMEGILGNNZET-RSGCTKRESA-N
- Inchi
- InChI=1S/C15H20O2/c1-3-12-13-9-5-4-7-11(2)8-6-10-14(13)17-15(12)16/h3,7,9,14H,4-6,8,10H2,1-2H3/b11-7-,12-3-,13-9?
- Isomeric Smiles
- C/C=C\1/C2=CCC/C=C(\CCCC2OC1=O)/C
- Cas Id
- Ob Score
- Mol Logp
- 3.6949
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3610
- Polar Surface Area
- 26.3000
- Molecular Volume
- 210.9400
- Alogp
- 4.1050
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Molli lactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Molli lactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Molli lactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Molli lactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
绵毛马兜铃
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MIAN MAO MA DOU LING
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wooly Dutchmanspipe
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
绵毛马兜铃MIAN MAO MA DOU LINGWooly Dutchmanspipe
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035631
Tcmid
14890
Pub Chem
5319861
Tcmbank
TCMBANKIN056673
Etcm Ingredient
Molli lactone
Itcmdb Generated
ITX-INGREDIENT-2310132AD220ITX-INGREDIENT-AE75F7A77B4D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.69011
Jx
2.16555
Jy
2.22383
Bic
0.82748
Cic
0.39734
Phi
3.95081
Sic
0.90278
Log D
4.105
Sc 0
17
Sc 1
18
Sc 2
24
Alog P
4.105
Chi 0
12.2507
Chi 1
8.21954
Chi 2
7.02955
In Ch I
InChI=1S/C15H20O2/c1-3-12-13-9-5-4-7-11(2)8-6-10-14(13)17-15(12)16/h3,7,9,14H,4-6,8,10H2,1-2H3/b11-7-,12-3-,13-9?
Mol Wt
232.3229999999999
Pmi X
76.1834
Energy
54.42
Sc 3 C
5
Sc 3 P
31
Smiles
C([H])(/C([H])([H])C([H])([H])\C([H])=C(\C(=C([H])/C([H])([H])[H])\C(=O)O1)/[C@@]12[H])=C(\C([H])([H])[H])/C([H])([H])C([H])([H])C2([H])[H]
Zagreb
84
Chi 3 C
0.9632
Chi 3 P
5.7885
Chi V 0
10.6614
Chi V 1
6.45429
Chi V 2
4.77582
Kappa 1
13.4321
Kappa 2
6.25
Kappa 3
3.26326
Mol Log P
3.694900000000002
Sc 3 Ch
0
Alog P Mr
71.147
Chi 3 Ch
0
Dipole X
-4.63935
Dipole Y
-1.46237
Dipole Z
-0.16595
Iac Mean
1.23534
In Ch Ikey
BLDMEGILGNNZET-RSGCTKRESA-N
Is Chiral
0
Tcm Name
绵毛马兜铃
Admet Bbb
0.7
Chi V 3 C
0.48462
Chi V 3 P
3.47691
Es Sum D O
11.688
Es Sum T N
0
E Adj Equ
196.08
E Adj Mag
268.078
Hba Count
2
Hbd Count
0
Iac Total
45.7079
Jurs Rasa
0.8085
Jurs Rncg
0.26644
Jurs Rncs
5.48139
Jurs Rpcg
0.67488
Jurs Rpcs
7.33513
Jurs Rpsa
0.19149
Jurs Sasa
413.742
Jurs Tasa
334.514
Jurs Tpsa
79.2279
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
67.1216
Shadow Xz
43.7028
Shadow Yz
28.6368
Shadow Nu
2.46597
Tcm Name2
MIAN MAO MA DOU LING
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/5955.mol2
Reference
660
Chi V 3 Ch
0
Dipole Mag
4.86718
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
5.44
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.3107
Kappa 2 Am
5.45573
Kappa 3 Am
2.75197
Num Hdonors
0
Num Chains
3
Num Rings3
0
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
0
Es Sum Dds N
0
Es Sum Ds Ch
6.366
Es Sum Dss C
3.201
Es Sum S Ch3
4.09
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-363.021
Jurs Dpsa 3
37.8617
Jurs Fnsa 1
0.9387
Jurs Fnsa 2
-1.07071
Jurs Fnsa 3
-0.08108
Jurs Fpsa 1
0.06129
Jurs Fpsa 2
0.02663
Jurs Fpsa 3
0.01044
Jurs Pnsa 1
388.381
Jurs Pnsa 2
-442.995
Jurs Pnsa 3
-33.5421
Jurs Ppsa 1
25.3603
Jurs Ppsa 3
4.31954
Jurs Wnsa 1
160.69
Jurs Wnsa 2
-183.286
Jurs Wnsa 3
-13.8778
Jurs Wpsa 1
10.4926
Jurs Wpsa 3
1.78717
Num Pi Bonds
0
Tcm Name En
Wooly Dutchmanspipe
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
5.213
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.001
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
4.105
Admet Ext Ppb
1.57558
Drug Likeness
0.361
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
0
Es Count Dds N
0
Es Count Ds Ch
3
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
2
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
14
Organic Count
17
Rad Of Gyration
2.23015
Shadow Xyfrac
0.64062
Shadow Xzfrac
0.67007
Shadow Yzfrac
0.67399
Strain Energy
13.11
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
232.146
Molecular Sasa
447.55
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
12.682
Shadow Ylength
8.2617
Shadow Zlength
5.14279
Admet Bbb Level
0
Isomeric Smiles
C/C=C\1/C2=CCC/C=C(\CCCC2OC1=O)/C
Molecular Savol
387.826
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.884524
Admet Solubility
-5.133
Canonical Smiles
CC=C1C2=CCCC=C(CCCC2OC1=O)C
Minimized Energy
41.31
Molecular Weight
232.150
Molecular Volume
210.94
Molecular Weight
232.318
Num Macro Chains
0
Molecular Formula
C15H20O2
Molecular Formula
C15H20O2
Molecular Formula
C15H20O2
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
18
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
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.704
Admet Ext Hepatotoxic
-8.75729
Admet Unknown Alog P98
0
Molecular Surface Area
256.35
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
0.11
Admet Ext Ppb Applicability#Md
12.136
Fda Maximum Daily Dose (Fdamdd)
0.312
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.41
Admet Ext Ppb Applicability#Mdpvalue
0.069176
Molecular Fractional Polar Surface Area
0.102
Admet Ext Hepatotoxic Applicability#Md
11.2119
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.062092
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.003091
Quantitative Estimate Of Drug Likeness（Qed）
0.735