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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20856
- Core Entity Id
- 26364
- Source Entity Count
- 1
- Preferred Name
- Gymconopin d
- Name En
- Pubchem Id
- 11428499
- Smiles Canonical
- COC1=CC=CC(=C1)CCC2=CC(=CC(=C2CC3=CC=C(C=C3)O)O)OC
- Molecular Formula
- C23H24O4
- Molecular Weight
- 364.4410
- Inchikey
- AEHPFSANMZYPCC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H24O4/c1-26-20-5-3-4-16(12-20)6-9-18-14-21(27-2)15-23(25)22(18)13-17-7-10-19(24)11-8-17/h3-5,7-8,10-12,14-15,24-25H,6,9,13H2,1-2H3
- Isomeric Smiles
- COC1=CC=CC(=C1)CCC2=C(C(=CC(=C2)OC)O)CC3=CC=C(C=C3)O
- Cas Id
- Ob Score
- Mol Logp
- 4.4910
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.6480
- Polar Surface Area
- 58.9200
- Molecular Volume
- 300.8100
- Alogp
- 5.7180
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gymconopin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gymconopin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gymconopin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
gymconopin d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028572
Npass
NPC150203
Tcmid
9101
Pub Chem
11428499
Tcmbank
TCMBANKIN043688
Etcm Ingredient
gymconopin D
Itcmdb Generated
ITX-INGREDIENT-65E7A91D4EA8
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.41175
Jx
1.82772
Jy
1.88026
Bic
0.65011
Cic
1.34313
Phi
6.37225
Sic
0.71752
Log D
5.716
Sc 0
27
Sc 1
29
Sc 2
39
Alog P
5.718
Chi 0
19.2254
Chi 1
13.084
Chi 2
11.3927
In Ch I
InChI=1S/C23H24O4/c1-26-20-5-3-4-16(12-20)6-9-18-14-21(27-2)15-23(25)22(18)13-17-7-10-19(24)11-8-17/h3-5,7-8,10-12,14-15,24-25H,6,9,13H2,1-2H3
Mol Wt
364.4410000000001
Pmi X
442.89
Energy
72.41
Sc 3 C
8
Sc 3 P
49
Smiles
COC1=CC=CC(=C1)CCC2=CC(=CC(=C2CC3=CC=C(C=C3)O)O)OC
Zagreb
136
37 Flag
37
Chi 3 C
1.64362
Chi 3 P
9.41034
Chi V 0
15.6057
Chi V 1
8.8836
Chi V 2
6.47895
C Count
23
Kappa 1
21.7027
Kappa 2
10.6838
Kappa 3
6.2374
Mol Log P
4.491000000000005
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
106.448
Chi 3 Ch
0
Dipole X
1.98408
Dipole Y
2.27656
Dipole Z
0.00326
Iac Mean
1.31789
In Ch Ikey
AEHPFSANMZYPCC-UHFFFAOYSA-N
Is Chiral
0
Admet Bbb
0.672
Chi V 3 C
0.70132
Chi V 3 P
4.66238
Es Sum D O
0
Es Sum T N
0
E Adj Equ
374.726
E Adj Mag
490.261
Hba Count
2
Hbd Count
2
Iac Total
67.2127
Jurs Rasa
0.74967
Jurs Rncg
0.18151
Jurs Rncs
9.29662
Jurs Rpcg
0.20126
Jurs Rpcs
1.40973
Jurs Rpsa
0.25032
Jurs Sasa
566.706
Jurs Tasa
424.845
Jurs Tpsa
141.862
Num Atoms
27
Num Bonds
29
Num Rings
3
Shadow Xy
110.092
Shadow Xz
43.1665
Shadow Yz
37.1038
Shadow Nu
4.28483
V Adj Equ
292.06
V Adj Mag
339.763
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/山慈菇/Pleione bulbocodioides/Structure/gymconopin D.mol2
Reference
5022
Chi V 3 Ch
0
Dipole Mag
3.01982
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
20.026
Es Sum Ss O
10.626
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.2668
Kappa 2 Am
8.92991
Kappa 3 Am
5.02387
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
18.681
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
6.058
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
3.259
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-228.569
Jurs Dpsa 3
66.6952
Jurs Fnsa 1
0.70166
Jurs Fnsa 2
-1.39504
Jurs Fnsa 3
-0.10483
Jurs Fpsa 1
0.29833
Jurs Fpsa 2
0.11518
Jurs Fpsa 3
0.01286
Jurs Pnsa 1
397.638
Jurs Pnsa 2
-790.574
Jurs Pnsa 3
-59.405
Jurs Ppsa 1
169.068
Jurs Ppsa 3
7.29019
Jurs Wnsa 1
225.344
Jurs Wnsa 2
-448.023
Jurs Wnsa 3
-33.6652
Jurs Wpsa 1
95.8121
Jurs Wpsa 3
4.13139
Num Pi Bonds
0
Admet Psa 2 D
59.491
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
2
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.181
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
5.718
Admet Ext Ppb
0.104496
Drug Likeness
0.648
Es Count Aa Ch
10
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
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
24
Num Ring Bonds
18
Organic Count
27
Rad Of Gyration
3.35714
Shadow Xyfrac
0.56758
Shadow Xzfrac
0.8274
Shadow Yzfrac
0.81965
Strain Energy
67.36
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
364.167
Molecular Sasa
610.869
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.9514
Shadow Ylength
12.9729
Shadow Zlength
3.48936
Admet Bbb Level
1
Isomeric Smiles
COC1=CC=CC(=C1)CCC2=C(C(=CC(=C2)OC)O)CC3=CC=C(C=C3)O
Molecular Savol
536.16
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
1.39754
Admet Solubility
-5.451
Canonical Smiles
COC1=CC=CC(=C1)CCC2=C(C(=CC(=C2)OC)O)CC3=CC=C(C=C3)O
Minimized Energy
5.05
Molecular Weight
364.170
Molecular Volume
300.81
Molecular Weight
364.434
Num Macro Chains
0
Molecular Formula
C23H24O4
Molecular Formula
C23H24O4
Molecular Formula
C23H24O4
Num Rotatable Bonds
7
Num Aromatic Bonds
18
Num Aromatic Rings
3
Num Explicit Atoms
27
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
7
Molecular Polar Sasa
99.7158
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-6.382
Admet Ext Hepatotoxic
-0.783919
Admet Unknown Alog P98
0
Molecular Surface Area
384.46
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
58.92
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.163
Admet Ext Ppb Applicability#Md
9.66851
Fda Maximum Daily Dose (Fdamdd)
0.889
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.3535
Admet Ext Ppb Applicability#Mdpvalue
0.961488
Molecular Fractional Polar Surface Area
0.153
Admet Ext Hepatotoxic Applicability#Md
11.1852
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.068038
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.003382
Quantitative Estimate Of Drug Likeness（Qed）
0.648