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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 46038
- Core Entity Id
- 89049
- Source Entity Count
- 1
- Preferred Name
- Ddihydrocatalpol
- Name En
- Pubchem Id
- 162980792
- Smiles Canonical
- OC[C@H]1O[C@@H](O[C@@H]2OCC[C@H]3[C@H](O)[C@H]4O[C@@]4(CO)[C@@H]23)[C@H](O)[C@H](O)[C@H]1O
- Molecular Formula
- C15H24O10
- Molecular Weight
- 364.3450
- Inchikey
- NYCXYIWXBJWWIL-HUTITFKVSA-N
- Inchi
- InChI=1S/C15H24O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h5-14,16-21H,1-4H2/t5-,6-,7-,8+,9+,10-,11-,12-,13+,14+,15+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -3.3810
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 161.6000
- Molecular Volume
- 277.8200
- Alogp
- -3.3810
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ddihydrocatalpol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
ddihydrocatalpol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN020371
Etcm Ingredient
ddihydrocatalpol
Itcmdb Generated
ITX-INGREDIENT-2D96C20D025DITX-INGREDIENT-E8DBDFDA2E65
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.57366
Jx
1.42426
Jy
1.54528
Bic
0.74337
Cic
1.07019
Phi
4.56201
Sic
0.76954
Log D
-3.381
Sc 0
25
Sc 1
28
Sc 2
44
Alog P
-3.381
Chi 0
17.9304
Chi 1
11.9407
Chi 2
11.1142
Pmi X
201.298
Energy
104.38
Sc 3 C
14
Sc 3 P
65
Smiles
[C@@]12([H])[C@@]([H])([C@](C([H])([H])O[H])(O3)[C@@]3([H])[C@@]1([H])O[H])[C@]([H])(O[C@]4([C@@](O[H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O4)[H])OC([H])([H])C2([H])[H]
Zagreb
144
37 Flag
37
Chi 3 C
2.14433
Chi 3 P
10.569
Chi V 0
13.4182
Chi V 1
8.48633
Chi V 2
7.19296
C Count
15
Kappa 1
18.3673
Kappa 2
6.55785
Kappa 3
2.74934
N Count
0
O Count
10
P Count
0
Sc 3 Ch
1
S Count
0
Alog P Mr
77.097
Chi 3 Ch
0.20412
Dipole X
1.23998
Dipole Y
-2.83418
Dipole Z
-1.02303
Iac Mean
1.49508
Is Chiral
0
Tcm Name
地黄
Chi V 3 C
1.2045
Chi V 3 P
5.8176
Es Sum D O
0
Es Sum T N
0
E Adj Equ
397.214
E Adj Mag
568.43
Hba Count
4
Hbd Count
6
Iac Total
73.259
Jurs Rasa
0.42474
Jurs Rncg
0.10539
Jurs Rncs
4.24588
Jurs Rpcg
0.1347
Jurs Rpcs
1.17125
Jurs Rpsa
0.57525
Jurs Sasa
504.386
Jurs Tasa
214.234
Jurs Tpsa
290.152
Num Atoms
25
Num Bonds
28
Num Rings
4
Shadow Xy
79.7483
Shadow Xz
54.8987
Shadow Yz
41.8805
Shadow Nu
1.9772
V Adj Equ
271.958
V Adj Mag
325.212
Mol2 Path
/TCM_database/2.清热药(64-64)/4.清热凉血药(6-6)/地黄/3D/Ddihydrocatalpol.mol2
Chi V 3 Ch
0.11785
Dipole Mag
3.25832
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
59.111
Es Sum Ss O
22.178
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.9863
Kappa 2 Am
6.34097
Kappa 3 Am
2.63848
Num Chains
7
Num Rings3
1
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
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
0
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-128.088
Jurs Dpsa 3
127.919
Jurs Fnsa 1
0.62697
Jurs Fnsa 2
-2.341
Jurs Fnsa 3
-0.2222
Jurs Fpsa 1
0.37302
Jurs Fpsa 2
0.52412
Jurs Fpsa 3
0.03141
Jurs Pnsa 1
316.237
Jurs Pnsa 2
-1180.77
Jurs Pnsa 3
-112.072
Jurs Ppsa 1
188.149
Jurs Ppsa 3
15.8472
Jurs Wnsa 1
159.505
Jurs Wnsa 2
-595.561
Jurs Wnsa 3
-56.5274
Jurs Wpsa 1
94.8996
Jurs Wpsa 3
7.99312
Num Pi Bonds
0
Tcm Name En
Rehmannia glutinosa
Level1 Name
2.清热药(64-64)
Level2 Name
4.清热凉血药(6-6)
Admet Psa 2 D
160.613
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
6
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.038
Es Sum Ss Nh2
0
Es Sum Sss Ch
-9.805
Es Sum Sss Nh
0
Es Sum Ssss C
-0.942
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
6
Admet Alog P98
-3.381
Admet Ext Ppb
-17.5395
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
0
Es Count Dss C
0
Es Count S Ch3
0
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 Fragments
1
Num Hydrogens
24
Num Ring Bonds
18
Organic Count
25
Rad Of Gyration
3.35843
Shadow Xyfrac
0.67619
Shadow Xzfrac
0.68164
Shadow Yzfrac
0.70212
Strain Energy
19.31
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
10
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
364.137
Molecular Sasa
491.456
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.6191
Shadow Ylength
9.34585
Shadow Zlength
6.38229
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and blood-cooling medicinal
Admet Bbb Level
4
Molecular Savol
424.039
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.81579
Admet Solubility
0.401
Minimized Energy
85.07
Molecular Weight
364.140
Molecular Volume
277.82
Molecular Weight
364.345
Num Macro Chains
0
Molecular Formula
C15H24O10
Molecular Formula
C15H24O10
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
25
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
253.783
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
0.717
Admet Ext Hepatotoxic
-8.94442
Admet Unknown Alog P98
0
Molecular Surface Area
327.16
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
161.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.516
Admet Ext Ppb Applicability#Md
10.107
Fda Maximum Daily Dose (Fdamdd)
0.002
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.2581
Admet Ext Ppb Applicability#Mdpvalue
0.877319
Molecular Fractional Polar Surface Area
0.493
Admet Ext Hepatotoxic Applicability#Md
8.87026
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000164
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.523005
Quantitative Estimate Of Drug Likeness（Qed）
0.274