ITCMDBv1
IngredientID 34876

Tephrosin

C23H22O7

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Herb: 10Ingredient: 1Target: 12Links: 22
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
34876
Core Entity Id
41952
Source Entity Count
1
Preferred Name
Tephrosin
Name En
Pubchem Id
114909
Smiles Canonical
CC1(C=CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4(C3=O)O)OC)OC)C
Molecular Formula
C23H22O7
Molecular Weight
410.4220
Inchikey
AQBZCCQCDWNNJQ-AUSIDOKSSA-N
Inchi
InChI=1S/C23H22O7/c1-22(2)8-7-12-15(30-22)6-5-13-20(12)29-19-11-28-16-10-18(27-4)17(26-3)9-14(16)23(19,25)21(13)24/h5-10,19,25H,11H2,1-4H3/t19-,23-/m0/s1
Isomeric Smiles
CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC)C
Cas Id
76-80-2
Ob Score
27.8035
Mol Logp
3.1119
Num H Donors
1
Num H Acceptors
7
Num Rotatable Bonds
2
Drug Likeness
0.8140
Polar Surface Area
83.4500
Molecular Volume
318.3000
Alogp
2.9670

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(?)-tephrosin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-tephrosin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(?)-tephrosin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tephrosin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tephrosin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
高灰毛豆; 鱼藤; 灰叶根; 紫穗槐
Role
TCM_name
Source
TCMBank
Preferred
No
Name
鱼藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAO HUI MAO DOU; YU TENG; HUI YE GEN; ZI SUI HUAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
YU TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HighTephrosia* ; Trifoliate jewelvine ; Purple Tephrosia Root ; Indigobush Amorpha
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Trifoliate Jewelvine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-TEPHROSIN
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-TEPHROSIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
110549-03-6
Role
alias
Source
HERB_v2
Preferred
No
Name
110549-03-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
3H-Bis(1)benzopyrano(3,4-b:6',5'-e)pyran-7(7aH)-one, 13,13a-dihydro-7a-hydroxy-9,10-dimethoxy-3,3-dimethyl-, (7aS-cis)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3H-Bis(1)benzopyrano(3,4-b:6',5'-e)pyran-7(7aH)-one, 13,13a-dihydro-7a-hydroxy-9,10-dimethoxy-3,3-dimethyl-, (7aS-cis)-
Role
alias
Source
HERB_v2
Preferred
No
Name
76-80-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
76-80-2
Role
alias
Source
HERB_v2
Preferred
No
Name
7a-Hydroxy-9,10-dimethoxy-3,3-dimethyl-13,13a-dihydro-3H-pyrano[2',3':7,8][1]benzopyrano[2,3-c][1]benzopyran-7(7aH)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7a-Hydroxy-9,10-dimethoxy-3,3-dimethyl-13,13a-dihydro-3H-pyrano[2',3':7,8][1]benzopyrano[2,3-c][1]benzopyran-7(7aH)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
9C081V83CC
Role
alias
Source
HERB_v2
Preferred
No
Name
9C081V83CC
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 7115
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 7115
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9442
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9442
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70911735
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70911735
Role
alias
Source
itcmdb_public
Preferred
No
Name
TEPHROSIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
TEPHROSIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-9C081V83CC
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-9C081V83CC
Role
alias
Source
HERB_v2
Preferred
No
Name
deguelinol I
Role
alias
Source
itcmdb_public
Preferred
No
Name
deguelinol I
Role
alias
Source
HERB_v2
Preferred
No
Name
hydroxydeguelin
Role
alias
Source
HERB_v2
Preferred
No
Name
hydroxydeguelin
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(?)-tephrosin高灰毛豆; 鱼藤; 灰叶根; 紫穗槐鱼藤GAO HUI MAO DOU; YU TENG; HUI YE GEN; ZI SUI HUAIYU TENGHighTephrosia* ; Trifoliate jewelvine ; Purple Tephrosia Root ; Indigobush AmorphaTrifoliate Jewelvine(-)-TEPHROSIN110549-03-63H-Bis(1)benzopyrano(3,4-b:6',5'-e)pyran-7(7aH)-one, 13,13a-dihydro-7a-hydroxy-9,10-dimethoxy-3,3-dimethyl-, (7aS-cis)-76-80-27a-Hydroxy-9,10-dimethoxy-3,3-dimethyl-13,13a-dihydro-3H-pyrano[2',3':7,8][1]benzopyrano[2,3-c][1]benzopyran-7(7aH)-one9C081V83CCCCRIS 7115CHEBI:9442DTXSID70911735TEPHROSIN [MI]UNII-9C081V83CCdeguelinol Ihydroxydeguelin

Cross References

Trusted external identifiers retained for this final record.

Cas
76-80-2
Herb
HBIN045927HBIN045928
Npass
NPC249626
Tcmid
2094930328
Tcmsp
MOL013198
Sym Map
SMIT13885
Pub Chem
114909184228
Tcmbank
TCMBANKIN038073TCMBANKIN057356TCMBANKIN059492
Etcm Ingredient
Tephrosin
Itcmdb Generated
ITX-INGREDIENT-2EF1261F78BEITX-INGREDIENT-5137FB2DE546ITX-INGREDIENT-7B4FD8835A1EITX-INGREDIENT-E8341A6012B9

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.08172
Jx
1.59471
Jy
1.68464
Bic
0.75695
Cic
0.82516
Phi
4.27348
Sic
0.83183
Log D
2.967
Sc 0
30
Sc 1
34
Sc 2
54
Type
Other ingredients
Alog P
2.967
Chi 0
21.2588
Chi 1
14.2802
Chi 2
14.0753
In Ch I
InChI=1S/C23H22O7/c1-22(2)8-7-12-15(30-22)6-5-13-20(12)29-19-11-28-16-10-18(27-4)17(26-3)9-14(16)23(19,25)21(13)24/h5-10,19,25H,11H2,1-4H3/t19-,23-/m0/s1InChI=1S/C23H22O7/c1-22(2)8-7-12-15(30-22)6-5-13-20(12)29-19-11-28-16-10-18(27-4)17(26-3)9-14(16)23(19,25)21(13)24/h5-10,19,25H,11H2,1-4H3/t19-,23-/m1/s1
Mol Wt
410.4220000000002
Pmi X
159.664
Cas Id
76-80-2
Energy
55.11
Sc 3 C
18
Sc 3 P
79
Smiles
CC1(C=CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4(C3=O)O)OC)OC)Cc12c(C([H])=C([H])C(C([H])([H])[H])(C([H])([H])[H])O1)c(O[C@]([H])(C([H])([H])Oc(c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c3[H])c34)[C@]4(O[H])C5=O)c5c([H])c2[H]
Zagreb
176
Chi 3 C
3.3071
Chi 3 P
12.7366
Chi V 0
17.1453
Chi V 1
9.66634
Chi V 2
8.10925
Kappa 1
21.8253
Kappa 2
7.79698
Kappa 3
3.39176
Mol Log P
3.111900000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
108.462
Chi 3 Ch
0
Dipole X
0.37747
Dipole Y
1.60133
Dipole Z
1.33285
Iac Mean
1.43503
In Ch Ikey
AQBZCCQCDWNNJQ-AUSIDOKSSA-NAQBZCCQCDWNNJQ-CVDCTZTESA-N
Is Chiral
0
Ob Score
27.8035339427.80353427.804
Suppress
0
Tcm Name
高灰毛豆; 鱼藤; 灰叶根; 紫穗槐鱼藤
Admet Bbb
-0.547
Chi V 3 C
1.62327
Chi V 3 P
5.78392
Es Sum D O
13.58
Es Sum T N
0
E Adj Equ
517.659
E Adj Mag
729.528
Hba Count
6
Hbd Count
0
Iac Total
74.622
Jurs Rasa
0.77611
Jurs Rncg
0.14213
Jurs Rncs
4.38616
Jurs Rpcg
0.14901
Jurs Rpcs
0.57585
Jurs Rpsa
0.22388
Jurs Sasa
581.012
Jurs Tasa
450.929
Jurs Tpsa
130.083
Num Atoms
30
Num Bonds
34
Num Rings
5
Shadow Xy
102.849
Shadow Xz
65.1879
Shadow Yz
34.7292
Shadow Nu
2.81405
Tcm Name2
GAO HUI MAO DOU; YU TENG; HUI YE GEN; ZI SUI HUAIYU TENG
V Adj Equ
347.69
V Adj Mag
413.947
Mol2 Path
/TCM_database/2003_3d_all/8235.mol2/TCM_database/2007_3d_all/20965.mol2
Reference
6, 6586, 658, 4982
Chi V 3 Ch
0
Dipole Mag
2.11736
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
11.629
Es Sum Ss O
28.638
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.5662
Kappa 2 Am
6.55233
Kappa 3 Am
2.75017
Num Hdonors
1
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
5
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.543
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.476
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.8
Es Sum Dss C
-0.453
Es Sum S Ch3
6.897
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-122.595
Jurs Dpsa 3
64.7285
Jurs Fnsa 1
0.6055
Jurs Fnsa 2
-1.59454
Jurs Fnsa 3
-0.08824
Jurs Fpsa 1
0.39449
Jurs Fpsa 2
0.54011
Jurs Fpsa 3
0.02317
Jurs Pnsa 1
351.804
Jurs Pnsa 2
-926.446
Jurs Pnsa 3
-51.2643
Jurs Ppsa 1
229.208
Jurs Ppsa 3
13.4642
Jurs Wnsa 1
204.402
Jurs Wnsa 2
-538.277
Jurs Wnsa 3
-29.7852
Jurs Wpsa 1
133.173
Jurs Wpsa 3
7.82287
Num Pi Bonds
0
Tcm Name En
HighTephrosia* ; Trifoliate jewelvine ; Purple Tephrosia Root ; Indigobush Amorpha Trifoliate Jewelvine
Admet Psa 2 D
82.766
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
1
Es Count Ss O
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.003
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.919
Es Sum Sss Nh
0
Es Sum Ssss C
-2.366
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
1
Admet Alog P98
2.967
Admet Ext Ppb
1.30698
Drug Likeness
0.814
Es Count Aa Ch
4
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
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 Hacceptors
7
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
26
Organic Count
30
Rad Of Gyration
4.15686
Shadow Xyfrac
0.63394
Shadow Xzfrac
0.59268
Shadow Yzfrac
0.60239
Strain Energy
41.36
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
410.137
Molecular Sasa
584.371
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.5929
Shadow Ylength
9.22166
Shadow Zlength
6.2518
Admet Bbb Level
3
Isomeric Smiles
CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC)CCC1(C=CC2=C(O1)C=CC3=C2O[C@H]4COC5=CC(=C(C=C5[C@]4(C3=O)O)OC)OC)C
Molecular Savol
515.278
Molecule Weight
410.45
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.32682
Admet Solubility
-4.902
Canonical Smiles
CC1(C=CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4(C3=O)O)OC)OC)C
Herb Alias Names
76-80-2hydroxydeguelindeguelinol I(-)-TEPHROSINCHEBI:9442UNII-9C081V83CCCCRIS 71159C081V83CCTEPHROSIN [MI]
Minimized Energy
13.75
Molecular Weight
410.140
Molecular Volume
318.3
Molecular Weight
410.4 g/mol410.417
Num Macro Chains
0
Molecular Formula
C23H22O7
Molecular Formula
C23H22O7
Molecular Formula
C23H22O7
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
34
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
109.146
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.245
Admet Ext Hepatotoxic
-5.16937
Admet Unknown Alog P98
0
Molecular Surface Area
397.42
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
83.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.186
Admet Ext Ppb Applicability#Md
12.8851
Fda Maximum Daily Dose (Fdamdd)
0.884
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
16.6356
Admet Ext Ppb Applicability#Mdpvalue
0.008246
Molecular Fractional Polar Surface Area
0.209
Admet Ext Hepatotoxic Applicability#Md
12.2294
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000062
Quantitative Estimate Of Drug Likeness（Qed）
0.814