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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30891
- Core Entity Id
- 37519
- Source Entity Count
- 1
- Preferred Name
- Pseudosmiglabrin
- Name En
- Pubchem Id
- 182678
- Smiles Canonical
- CC(=O)OC1C2C(OC3=C2C4=C(C=C3)C(=O)C=C(O4)C5=CC=CC=C5)OC1(C)C
- Molecular Formula
- C23H20O6
- Molecular Weight
- 392.4070
- Inchikey
- XTIQPKJOGKMOSY-FCEUIQTBSA-N
- Inchi
- InChI=1S/C23H20O6/c1-12(24)26-21-19-18-16(28-22(19)29-23(21,2)3)10-9-14-15(25)11-17(27-20(14)18)13-7-5-4-6-8-13/h4-11,19,21-22H,1-3H3/t19-,21-,22+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@@H]1[C@@H]2[C@@H](OC3=C2C4=C(C=C3)C(=O)C=C(O4)C5=CC=CC=C5)OC1(C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.0026
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6140
- Polar Surface Area
- 71.0600
- Molecular Volume
- 302.1800
- Alogp
- 3.2680
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pseudosmiglabrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pseudosmiglabrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pseudosmiglabrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pseudosmiglabrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Semiglabrin
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Semiglabrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
51787-32-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
51787-32-7
Role
alias
Source
HERB_v2
Preferred
No
Name
9,9-Dimethyl-4-oxo-2-phenyl-7a,9,10,10a-tetrahydro-4H-furo[3',2':4,5]furo[2,3-h][1]benzopyran-10-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
9,9-Dimethyl-4-oxo-2-phenyl-7a,9,10,10a-tetrahydro-4H-furo[3',2':4,5]furo[2,3-h][1]benzopyran-10-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30966105
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30966105
Role
alias
Source
itcmdb_public
Preferred
No
Name
灰叶根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUI YE GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Purple Tephrosia Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Semiglabrin51787-32-79,9-Dimethyl-4-oxo-2-phenyl-7a,9,10,10a-tetrahydro-4H-furo[3',2':4,5]furo[2,3-h][1]benzopyran-10-yl acetateDTXSID30966105灰叶根HUI YE GENPurple Tephrosia Root
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041071
Tcmid
18049
Pub Chem
182678
Tcmbank
TCMBANKIN017421TCMBANKIN057031
Etcm Ingredient
Pseudosmiglabrin
Itcmdb Generated
ITX-INGREDIENT-020F6E23EF0FITX-INGREDIENT-B9088C48A441
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.02126
Jx
1.55759
Jy
1.63666
Bic
0.74574
Cic
0.83671
Phi
4.08106
Sic
0.82776
Log D
3.268
Sc 0
29
Sc 1
33
Sc 2
51
Alog P
3.268
Chi 0
20.3361
Chi 1
13.8482
Chi 2
13.8512
In Ch I
InChI=1S/C23H20O6/c1-12(24)26-21-19-18-16(28-22(19)29-23(21,2)3)10-9-14-15(25)11-17(27-20(14)18)13-7-5-4-6-8-13/h4-11,19,21-22H,1-3H3/t19-,21-,22+/m1/s1
Mol Wt
392.4070000000002
Pmi X
387.806
Energy
83.89
Sc 3 C
15
Sc 3 P
72
Smiles
CC(=O)OC1C2C(OC3=C2C4=C(C=C3)C(=O)C=C(O4)C5=CC=CC=C5)OC1(C)C
Zagreb
168
Chi 3 C
2.97333
Chi 3 P
11.3326
Chi V 0
16.3003
Chi V 1
9.52871
Chi V 2
7.95834
Kappa 1
20.8779
Kappa 2
7.84775
Kappa 3
3.65123
Mol Log P
4.002600000000003
Sc 3 Ch
0
Alog P Mr
104.603
Chi 3 Ch
0
Dipole X
2.09849
Dipole Y
-0.95437
Dipole Z
-1.36138
Iac Mean
1.41082
In Ch Ikey
XTIQPKJOGKMOSY-FCEUIQTBSA-N
Is Chiral
0
Tcm Name
灰叶根
Admet Bbb
-0.257
Chi V 3 C
1.48713
Chi V 3 P
5.54791
Es Sum D O
24.586
Es Sum T N
0
E Adj Equ
488.507
E Adj Mag
680.587
Hba Count
6
Hbd Count
0
Iac Total
69.1305
Jurs Rasa
0.75948
Jurs Rncg
0.15139
Jurs Rncs
3.17941
Jurs Rpcg
0.19931
Jurs Rpcs
0.7221
Jurs Rpsa
0.24051
Jurs Sasa
538.075
Jurs Tasa
408.662
Jurs Tpsa
129.412
Num Atoms
29
Num Bonds
33
Num Rings
5
Shadow Xy
101.635
Shadow Xz
50.4635
Shadow Yz
43.169
Shadow Nu
2.18035
Tcm Name2
HUI YE GEN
V Adj Equ
333.703
V Adj Mag
398.93
Mol2 Path
/TCM_database/2003_3d_all/7106.mol2
Reference
900
Chi V 3 Ch
0
Dipole Mag
2.67728
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
23.892
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.3925
Kappa 2 Am
6.43474
Kappa 3 Am
2.87658
Num Hdonors
0
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
12.889
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.991
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.495
Es Sum Dss C
-0.062
Es Sum S Ch3
5.091
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-262.735
Jurs Dpsa 3
59.4309
Jurs Fnsa 1
0.74414
Jurs Fnsa 2
-1.68496
Jurs Fnsa 3
-0.09347
Jurs Fpsa 1
0.25585
Jurs Fpsa 2
0.33124
Jurs Fpsa 3
0.01698
Jurs Pnsa 1
400.405
Jurs Pnsa 2
-906.633
Jurs Pnsa 3
-50.2909
Jurs Ppsa 1
137.67
Jurs Ppsa 3
9.13999
Jurs Wnsa 1
215.448
Jurs Wnsa 2
-487.836
Jurs Wnsa 3
-27.0603
Jurs Wpsa 1
74.0767
Jurs Wpsa 3
4.918
Num Pi Bonds
0
Tcm Name En
Purple Tephrosia Root
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
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.566
Es Sum Sss Nh
0
Es Sum Ssss C
-0.738
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
0
Admet Alog P98
3.268
Admet Ext Ppb
3.41937
Drug Likeness
0.614
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
3
Es Count S Ch3
3
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
20
Num Ring Bonds
25
Organic Count
29
Rad Of Gyration
3.2823
Shadow Xyfrac
0.6758
Shadow Xzfrac
0.64545
Shadow Yzfrac
0.62586
Strain Energy
46.72
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
392.126
Molecular Sasa
563.918
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.0563
Shadow Ylength
11.5186
Shadow Zlength
5.98814
Admet Bbb Level
2
Isomeric Smiles
CC(=O)O[C@@H]1[C@@H]2[C@@H](OC3=C2C4=C(C=C3)C(=O)C=C(O4)C5=CC=CC=C5)OC1(C)C
Molecular Savol
498.544
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-9.08099
Admet Solubility
-5.255
Canonical Smiles
CC(=O)OC1C2C(OC3=C2C4=C(C=C3)C(=O)C=C(O4)C5=CC=CC=C5)OC1(C)C
Herb Alias Names
(-)-Semiglabrin51787-32-7DTXSID309661059,9-Dimethyl-4-oxo-2-phenyl-7a,9,10,10a-tetrahydro-4H-furo[3',2':4,5]furo[2,3-h][1]benzopyran-10-yl acetate
Minimized Energy
37.17
Molecular Weight
392.130
Molecular Volume
302.18
Molecular Weight
392.401
Num Macro Chains
0
Molecular Formula
C23H20O6
Molecular Formula
C23H20O6
Molecular Formula
C23H20O6
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
29
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
94.4526
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.868
Admet Ext Hepatotoxic
-2.14219
Admet Unknown Alog P98
0
Molecular Surface Area
370.65
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
6
Molecular Polar Surface Area
71.06
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.167
Admet Ext Ppb Applicability#Md
20.608
Fda Maximum Daily Dose (Fdamdd)
0.054
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.1598
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.191
Admet Ext Hepatotoxic Applicability#Md
14.402
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000018
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.614