Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 40849
- Core Entity Id
- 83860
- Source Entity Count
- 1
- Preferred Name
- (7E)-2beta,3alpha-dihydroxy-megastigm-7-en-9-one
- Name En
- Pubchem Id
- 162877438
- Smiles Canonical
- CC(=O)/C=C/[C@H]1[C@H](C)C[C@H](O)[C@@H](O)C1(C)C
- Molecular Formula
- C13H22O3
- Molecular Weight
- 226.3120
- Inchikey
- ATKLFQNRZDAYDU-OHEZIACISA-N
- Inchi
- InChI=1S/C13H22O3/c1-8-7-11(15)12(16)13(3,4)10(8)6-5-9(2)14/h5-6,8,10-12,15-16H,7H2,1-4H3/b6-5+/t8-,10+,11+,12-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.3410
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 57.5300
- Molecular Volume
- 206.1400
- Alogp
- 1.3410
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(7E)-2beta,3alpha-dihydroxy-megastigm-7-en-9-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(7e)-2beta,3alpha-dihydroxy-megastigm-7-en-9-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
银杏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Ginkgo
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
银杏Ginkgo
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN002522
Etcm Ingredient
(7e)-2beta,3alpha-dihydroxy-megastigm-7-en-9-one
Itcmdb Generated
ITX-INGREDIENT-708DC0EAEBE8ITX-INGREDIENT-EC1F8558DE51
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.28063
Jx
2.86863
Jy
2.94233
Bic
0.78673
Cic
0.71936
Phi
3.91658
Sic
0.82015
Log D
1.341
Sc 0
16
Sc 1
16
Sc 2
24
Alog P
1.341
Chi 0
12.5081
Chi 1
7.26376
Chi 2
7.378
Pmi X
70.9443
Energy
3.55
Sc 3 C
9
Sc 3 P
29
Smiles
[C@@]1([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(\C([H])=C([H])\C(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])O[H]
Zagreb
80
37 Flag
37
Chi 3 C
2.07485
Chi 3 P
5.46826
Chi V 0
10.4739
Chi V 1
5.81372
Chi V 2
5.54208
C Count
13
Kappa 1
14.0625
Kappa 2
5.10416
Kappa 3
3.02972
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
64.19
Chi 3 Ch
0
Dipole X
-1.64752
Dipole Y
-3.51201
Dipole Z
-0.27128
Iac Mean
1.27508
Is Chiral
0
Tcm Name
银杏
Admet Bbb
-0.672
Chi V 3 C
1.5404
Chi V 3 P
3.75046
Es Sum D O
10.951
Es Sum T N
0
E Adj Equ
178.23
E Adj Mag
268.078
Hba Count
1
Hbd Count
2
Iac Total
48.4531
Jurs Rasa
0.69398
Jurs Rncg
0.2747
Jurs Rncs
12.3621
Jurs Rpcg
0.47732
Jurs Rpcs
3.57389
Jurs Rpsa
0.30601
Jurs Sasa
405.453
Jurs Tasa
281.378
Jurs Tpsa
124.075
Num Atoms
16
Num Bonds
16
Num Rings
1
Shadow Xy
62.7329
Shadow Xz
44.3349
Shadow Yz
31.6325
Shadow Nu
2.19479
V Adj Equ
139.152
V Adj Mag
160
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/3.止咳平喘药(11-11)/银杏/structure/(7E)-2beta,3alpha-dihydroxy-megastigm-7-en-9-one.mol2
Chi V 3 Ch
0
Dipole Mag
3.8887
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
19.727
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.3952
Kappa 2 Am
4.67818
Kappa 3 Am
2.72979
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
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
3.439
Es Sum Dss C
0.017
Es Sum S Ch3
7.436
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-355.699
Jurs Dpsa 3
56.3136
Jurs Fnsa 1
0.93864
Jurs Fnsa 2
-1.33391
Jurs Fnsa 3
-0.13253
Jurs Fpsa 1
0.06135
Jurs Fpsa 2
0.01951
Jurs Fpsa 3
0.00636
Jurs Pnsa 1
380.576
Jurs Pnsa 2
-540.837
Jurs Pnsa 3
-53.7325
Jurs Ppsa 1
24.8772
Jurs Ppsa 3
2.58105
Jurs Wnsa 1
154.306
Jurs Wnsa 2
-219.284
Jurs Wnsa 3
-21.786
Jurs Wpsa 1
10.0865
Jurs Wpsa 3
1.04649
Num Pi Bonds
0
Tcm Name En
Ginkgo
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
3.止咳平喘药(11-11)
Admet Psa 2 D
58.931
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.58
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.004
Es Sum Sss Nh
0
Es Sum Ssss C
-0.4
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
1.341
Admet Ext Ppb
-2.69221
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
2
Es Count Dss C
1
Es Count S Ch3
4
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
22
Num Ring Bonds
6
Organic Count
16
Rad Of Gyration
2.085
Shadow Xyfrac
0.59489
Shadow Xzfrac
0.63904
Shadow Yzfrac
0.65838
Strain Energy
3.35
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
226.157
Molecular Sasa
410.067
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.3397
Shadow Ylength
8.54569
Shadow Zlength
5.62224
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cough-suppressing and panting-calming medicinal
Admet Bbb Level
3
Molecular Savol
352.712
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.35384
Admet Solubility
-1.452
Minimized Energy
0.2
Molecular Weight
226.160
Molecular Volume
206.14
Molecular Weight
226.312
Num Macro Chains
0
Molecular Formula
C13H22O3
Molecular Formula
C13H22O3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.784
Admet Ext Hepatotoxic
-4.43388
Admet Unknown Alog P98
0
Molecular Surface Area
269.28
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
57.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.279
Admet Ext Ppb Applicability#Md
9.38696
Fda Maximum Daily Dose (Fdamdd)
0.772
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.93092
Admet Ext Ppb Applicability#Mdpvalue
0.984811
Molecular Fractional Polar Surface Area
0.213
Admet Ext Hepatotoxic Applicability#Md
9.19176
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.129134
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.363029
Quantitative Estimate Of Drug Likeness（Qed）
0.702