ITCMDBv1
IngredientID 37939

12a-hydroxyrotenone

C23H22O7

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Herb: 3Ingredient: 1Target: 5Links: 11
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
37939
Core Entity Id
60481
Source Entity Count
1
Preferred Name
12a-hydroxyrotenone
Name En
Pubchem Id
68184
Smiles Canonical
CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4(C3=O)O)OC)OC
Molecular Formula
C23H22O7
Molecular Weight
410.4220
Inchikey
JFVKWCYZKMUTLH-AYPBNUJASA-N
Inchi
InChI=1S/C23H22O7/c1-11(2)16-7-13-15(29-16)6-5-12-21(13)30-20-10-28-17-9-19(27-4)18(26-3)8-14(17)23(20,25)22(12)24/h5-6,8-9,16,20,25H,1,7,10H2,2-4H3/t16-,20-,23-/m1/s1
Isomeric Smiles
CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC
Cas Id
Ob Score
Mol Logp
2.8073
Num H Donors
1
Num H Acceptors
7
Num Rotatable Bonds
3
Drug Likeness
0.7790
Polar Surface Area
83.4500
Molecular Volume
317.9600
Alogp
3.3300

Names

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

Name
12a-Hydroxyrotenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
12a-Hydroxyrotenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
12a-hydroxyrotenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
12a-hydroxyrotenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
地瓜子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DI GUA ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wayaka Yambean Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-cis-Rotenolone
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-cis-Rotenolone
Role
alias
Source
itcmdb_public
Preferred
No
Name
12alpha-Hydroxyrotenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
12alpha-Hydroxyrotenone
Role
alias
Source
HERB_v2
Preferred
No
Name
509-96-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
509-96-6
Role
alias
Source
HERB_v2
Preferred
No
Name
6a-beta,12a-beta-Rotenolone
Role
alias
Source
itcmdb_public
Preferred
No
Name
6a-beta,12a-beta-Rotenolone
Role
alias
Source
HERB_v2
Preferred
No
Name
6ab,12ab-Rotenolone
Role
alias
Source
itcmdb_public
Preferred
No
Name
6ab,12ab-Rotenolone
Role
alias
Source
HERB_v2
Preferred
No
Name
Rotenalone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rotenalone
Role
alias
Source
HERB_v2
Preferred
No
Name
Rotenolon I
Role
alias
Source
HERB_v2
Preferred
No
Name
Rotenolon I
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rotenolone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rotenolone
Role
alias
Source
HERB_v2
Preferred
No
Name
Rotenolone I
Role
alias
Source
HERB_v2
Preferred
No
Name
Rotenolone I
Role
alias
Source
itcmdb_public
Preferred
No
Name
12alpha-Hudroxyrotenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
12alpha-hudroxyrotenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tephrosia sp;DI GUA ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(1)Benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-6a-hydroxy-8,9-dimethoxy-2-(1-methylethenyl)-, (2R-(2alpha,6abeta,12abeta))-
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,6R,13S)-13-hydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
12-Hydroxyrotenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
16431-42-8
Role
alias
Source
HERB_v2
Preferred
No
Name
6alpha(beta),12alpha(beta)-Rotenolone
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301019530
Role
alias
Source
HERB_v2
Preferred
No
Name
rotenolone,12α-hydroxyrotenone,12alpha-hudroxyrotenone
Role
alias
Source
TCMBank
Preferred
No
Name
苦檀子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU TAN ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Thickfruit Millettia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Purple Tephrosia Root
Role
alias
Source
TCMBank
Preferred
No
Name
灰叶根
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

地瓜子DI GUA ZIWayaka Yambean Seed(-)-cis-Rotenolone12alpha-Hydroxyrotenone509-96-66a-beta,12a-beta-Rotenolone6ab,12ab-RotenoloneRotenaloneRotenolon IRotenoloneRotenolone I12alpha-HudroxyrotenoneTephrosia sp;DI GUA ZI(1)Benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-6a-hydroxy-8,9-dimethoxy-2-(1-methylethenyl)-, (2R-(2alpha,6abeta,12abeta))-(1S,6R,13S)-13-hydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one12-Hydroxyrotenone16431-42-86alpha(beta),12alpha(beta)-RotenoloneDTXSID301019530rotenolone,12α-hydroxyrotenone,12alpha-hudroxyrotenone苦檀子KU TAN ZIThickfruit MillettiaPurple Tephrosia Root灰叶根

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN000698HBIN000704HBIN000713HBIN042465
Npass
NPC116795
Tcmid
10680319231067931268
Pub Chem
68184161176
Tcmbank
TCMBANKIN024775TCMBANKIN051321TCMBANKIN058687TCMBANKIN057128
Etcm Ingredient
12a-Hydroxyrotenone12alpha-Hudroxyrotenone
Itcmdb Generated
ITX-INGREDIENT-18D6600CCD20ITX-INGREDIENT-A0CFFA52DDDBITX-INGREDIENT-274DF3812BC6ITX-INGREDIENT-557281082FC6ITX-INGREDIENT-7C624F625082

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.88172
Jx
1.56688
Jy
1.65592
Bic
0.71986
Cic
1.02516
Phi
4.44403
Sic
0.79107
Log D
3.33
Sc 0
30
Sc 1
34
Sc 2
53
Alog P
3.33
Chi 0
21.2064
Chi 1
14.3776
Chi 2
13.6438
In Ch I
InChI=1S/C23H22O7/c1-11(2)16-7-13-15(29-16)6-5-12-21(13)30-20-10-28-17-9-19(27-4)18(26-3)8-14(17)23(20,25)22(12)24/h5-6,8-9,16,20,25H,1,7,10H2,2-4H3/t16-,20-,23-/m1/s1
Mol Wt
410.4220000000002
Pmi X
146.869
Energy
68.84
Sc 3 C
16
Sc 3 P
80
Smiles
CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4(C3=O)O)OC)OC[C@@]1([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])c(c(O[C@]([H])(C([H])([H])Oc(c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c2[H])c23)[C@@]3(O[H])C4=O)c4c([H])c5[H])c5O1
Zagreb
174
Chi 3 C
2.59999
Chi 3 P
12.8906
Chi V 0
16.9821
Chi V 1
9.69126
Chi V 2
7.79226
Kappa 1
21.8253
Kappa 2
8.09398
Kappa 3
3.30749
Mol Log P
2.807300000000001
Sc 3 Ch
0
Alog P Mr
106.957
Chi 3 Ch
0
Dipole X
-0.57348
Dipole Y
2.11619
Dipole Z
1.72163
Iac Mean
1.43503
In Ch Ikey
JFVKWCYZKMUTLH-AYPBNUJASA-N
Is Chiral
0
Tcm Name
地瓜子
Admet Bbb
-0.434
Chi V 3 C
1.19845
Chi V 3 P
6.02937
Es Sum D O
13.588
Es Sum T N
0
E Adj Equ
511.072
E Adj Mag
713.16
Hba Count
6
Hbd Count
0
Iac Total
74.622
Jurs Rasa
0.76061
Jurs Rncg
0.14071
Jurs Rncs
4.52312
Jurs Rpcg
0.15103
Jurs Rpcs
0.21886
Jurs Rpsa
0.23938
Jurs Sasa
585.229
Jurs Tasa
445.133
Jurs Tpsa
140.096
Num Atoms
30
Num Bonds
34
Num Rings
5
Shadow Xy
101.499
Shadow Xz
76.1833
Shadow Yz
33.4648
Shadow Nu
2.9775
Tcm Name2
DI GUA ZI
V Adj Equ
347.69
V Adj Mag
413.947
Mol2 Path
/TCM_database/2007_3d_all/10681.mol2
Reference
4180
Chi V 3 Ch
0
Dipole Mag
2.78768
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
11.634
Es Sum Ss O
28.609
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.5662
Kappa 2 Am
6.81383
Kappa 3 Am
2.67975
Num Hdonors
1
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.566
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.743
Es Sum Aas N
0
Es Sum D Ch2
3.964
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.46
Es Sum S Ch3
4.905
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-71.7444
Jurs Dpsa 3
71.1451
Jurs Fnsa 1
0.56129
Jurs Fnsa 2
-1.4931
Jurs Fnsa 3
-0.09821
Jurs Fpsa 1
0.4387
Jurs Fpsa 2
0.59258
Jurs Fpsa 3
0.02336
Jurs Pnsa 1
328.487
Jurs Pnsa 2
-873.802
Jurs Pnsa 3
-57.4729
Jurs Ppsa 1
256.742
Jurs Ppsa 3
13.6722
Jurs Wnsa 1
192.24
Jurs Wnsa 2
-511.374
Jurs Wnsa 3
-33.6348
Jurs Wpsa 1
150.253
Jurs Wpsa 3
8.00136
Num Pi Bonds
0
Tcm Name En
Wayaka Yambean Seed
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
0.576
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.066
Es Sum Sss Nh
0
Es Sum Ssss C
-1.902
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
1
Admet Alog P98
3.33
Admet Ext Ppb
0.231296
Drug Likeness
0.779
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
1
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
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
7
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
25
Organic Count
30
Rad Of Gyration
4.14561
Shadow Xyfrac
0.73049
Shadow Xzfrac
0.68338
Shadow Yzfrac
0.71712
Strain Energy
44.28
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
410.137
Molecular Sasa
587.805
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.219
Shadow Ylength
7.62645
Shadow Zlength
6.11889
Admet Bbb Level
2
Isomeric Smiles
CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC
Molecular Savol
517.351
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.42012
Admet Solubility
-5.075
Canonical Smiles
CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4(C3=O)O)OC)OC
Herb Alias Names
Rotenolone509-96-6RotenaloneRotenolone IRotenolon I(-)-cis-Rotenolone6a-beta,12a-beta-Rotenolone6ab,12ab-Rotenolone12alpha-Hydroxyrotenone
Minimized Energy
24.56
Molecular Weight
410.140
Molecular Volume
317.96
Molecular Weight
410.4 g/mol410.417
Num Macro Chains
0
Molecular Formula
C23H22O7
Molecular Formula
C23H22O7
Molecular Formula
C23H22O7
Num Rotatable Bonds
3
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
3
Molecular Polar Sasa
109.146
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.739
Admet Ext Hepatotoxic
-6.18171
Admet Unknown Alog P98
0
Molecular Surface Area
391.67
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
0.185
Admet Ext Ppb Applicability#Md
13.379
Fda Maximum Daily Dose (Fdamdd)
0.817
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
16.3401
Admet Ext Ppb Applicability#Mdpvalue
0.001413
Molecular Fractional Polar Surface Area
0.213
Admet Ext Hepatotoxic Applicability#Md
13.7822
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.779