ITCMDBv1
IngredientID 30831

Przewaquinone b

C18H12O4

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Target: 13Links: 25
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30831
Core Entity Id
37452
Source Entity Count
1
Preferred Name
Przewaquinone b
Name En
Pubchem Id
622085
Smiles Canonical
CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C4=C3OC=C4CO
Molecular Formula
C18H12O4
Molecular Weight
292.2900
Inchikey
CETREAVXUDHZGK-UHFFFAOYSA-N
Inchi
InChI=1S/C18H12O4/c1-9-3-2-4-12-11(9)5-6-13-15(12)17(21)16(20)14-10(7-19)8-22-18(13)14/h2-6,8,19H,7H2,1H3
Isomeric Smiles
CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C4=C3OC=C4CO
Cas Id
Ob Score
62.2400
Mol Logp
3.2795
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
1
Drug Likeness
0.6990
Polar Surface Area
67.5100
Molecular Volume
215.7400
Alogp
2.9930

Names

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

Name
Przewaquinone B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Przewaquinone B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Przewaquinone B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Przewaquinone b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Przewaquinone b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
璃色鼠尾草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LI SE SHU WEI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chestnut Sage
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-(Hydroxymethyl)-6-methylphenanthro[1,2-b]furan-10,11-dione
Role
alias
Source
TCMBank
Preferred
No
Name
1-(Hydroxymethyl)-6-methylphenanthro[1,2-b]furan-10,11-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(Hydroxymethyl)-6-methylphenanthro[1,2-b]furan-10,11-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(hydroxymethyl)-6-methylnaphtho[1,2-g][1]benzofuran-10,11-dione
Role
alias
Source
TCMBank
Preferred
No
Name
1-(hydroxymethyl)-6-methylnaphtho[1,2-g][1]benzoxole-10,11-dione
Role
alias
Source
TCMBank
Preferred
No
Name
1-(hydroxymethyl)-6-methylnaphtho[1,2-g]benzofuran-10,11-dione
Role
alias
Source
TCMBank
Preferred
No
Name
14-(HYDROXYMETHYL)-6-METHYL-12-OXATETRACYCLO[8.7.0.0(2),?.0(1)(1),(1)?]HEPTADECA-1(10),2(7),3,5,8,11(15),13-HEPTAENE-16,17-DIONE
Role
alias
Source
TCMBank
Preferred
No
Name
6-methyl-1-methylol-naphtho[1,2-g]benzofuran-10,11-quinone
Role
alias
Source
TCMBank
Preferred
No
Name
76829-01-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
76829-01-1
Role
alias
Source
TCMBank
Preferred
No
Name
76829-01-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1LDNAN
Role
alias
Source
TCMBank
Preferred
No
Name
CETREAVXUDHZGK-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
CETREAVXUDHZGK-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
CETREAVXUDHZGK-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4070130
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4070130
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16152288
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16152288
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16152288
Role
alias
Source
TCMBank
Preferred
No
Name
przewaquinone b
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

璃色鼠尾草LI SE SHU WEI CAOChestnut Sage1-(Hydroxymethyl)-6-methylphenanthro[1,2-b]furan-10,11-dione1-(hydroxymethyl)-6-methylnaphtho[1,2-g][1]benzofuran-10,11-dione1-(hydroxymethyl)-6-methylnaphtho[1,2-g][1]benzoxole-10,11-dione1-(hydroxymethyl)-6-methylnaphtho[1,2-g]benzofuran-10,11-dione14-(HYDROXYMETHYL)-6-METHYL-12-OXATETRACYCLO[8.7.0.0(2),?.0(1)(1),(1)?]HEPTADECA-1(10),2(7),3,5,8,11(15),13-HEPTAENE-16,17-DIONE6-methyl-1-methylol-naphtho[1,2-g]benzofuran-10,11-quinone76829-01-1AC1LDNANCETREAVXUDHZGK-UHFFFAOYSA-NCHEMBL4070130SCHEMBL16152288

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN040996
Npass
NPC85771
Tcmid
17998
Tcmsp
MOL007068
Sym Map
SMIT08578SMIT17352
Tcm Id
1511
Pub Chem
622085
Tcmbank
TCMBANKIN040061
Etcm Ingredient
Przewaquinone B
Itcmdb Generated
ITX-INGREDIENT-8BBCD4F12625

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.64124
Jx
2.10444
Jy
2.1677
Bic
0.70989
Cic
0.81818
Phi
2.58709
Sic
0.81652
Log D
2.993
Sc 0
22
Sc 1
25
Sc 2
38
Alog P
2.993
Chi 0
15.4304
Chi 1
10.6302
Chi 2
9.75956
In Ch I
InChI=1S/C18H12O4/c1-9-3-2-4-12-11(9)5-6-13-15(12)17(21)16(20)14-10(7-19)8-22-18(13)14/h2-6,8,19H,7H2,1H3
Mol Wt
292.29
Pmi X
107.046
Energy
52.09
Sc 3 C
10
Sc 3 P
58
Zagreb
126
37 Flag
37
Chi 3 C
1.55382
Chi 3 P
9.32729
Chi V 0
11.8432
Chi V 1
6.96123
Chi V 2
5.43958
C Count
18
Kappa 1
15.5232
Kappa 2
5.81717
Kappa 3
2.25921
Mol Log P
3.279520000000003
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
81.849
Chi 3 Ch
0
Dipole X
1.3298
Dipole Y
-1.19791
Dipole Z
-0.0001
Iac Mean
1.37928
In Ch Ikey
CETREAVXUDHZGK-UHFFFAOYSA-N
Is Chiral
0
Ob Score
62.2462.2400596262.24006
Suppress
1
Tcm Name
璃色鼠尾草
Admet Bbb
-0.304
Chi V 3 C
0.74099
Chi V 3 P
4.222
Es Sum D O
25.025
Es Sum T N
0
E Adj Equ
333.714
E Adj Mag
474.842
Hba Count
3
Hbd Count
1
Iac Total
46.8955
Jurs Rasa
0.6651
Jurs Rncg
0.2361
Jurs Rncs
11.2827
Jurs Rpcg
0.28239
Jurs Rpcs
2.18258
Jurs Rpsa
0.33489
Jurs Sasa
449.203
Jurs Tasa
298.768
Jurs Tpsa
150.435
Num Atoms
22
Num Bonds
25
Num Rings
4
Shadow Xy
81.9939
Shadow Xz
40.1132
Shadow Yz
21.4719
Shadow Nu
4.1868
Tcm Name2
LI SE SHU WEI CAO
V Adj Equ
232.024
V Adj Mag
282.193
Mol2 Path
/TCM_database/2007_3d_all/18012.mol2
Reference
1697, 5508
Chi V 3 Ch
0
Dipole Mag
1.78979
Es Sum Aa N
0
Es Sum Aa O
5.469
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
9.319
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.9786
Kappa 2 Am
4.38537
Kappa 3 Am
1.59076
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
10.743
Es Sum Aa Nh
0
Es Sum Aaa C
1.697
Es Sum Aas C
2.944
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.163
Es Sum S Ch3
1.964
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-234.244
Jurs Dpsa 3
63.2659
Jurs Fnsa 1
0.76073
Jurs Fnsa 2
-1.26161
Jurs Fnsa 3
-0.12099
Jurs Fpsa 1
0.23926
Jurs Fpsa 2
0.20011
Jurs Fpsa 3
0.01985
Jurs Pnsa 1
341.723
Jurs Pnsa 2
-566.718
Jurs Pnsa 3
-54.3477
Jurs Ppsa 1
107.479
Jurs Ppsa 3
8.91822
Jurs Wnsa 1
153.503
Jurs Wnsa 2
-254.571
Jurs Wnsa 3
-24.4131
Jurs Wpsa 1
48.2799
Jurs Wpsa 3
4.00608
Num Pi Bonds
0
Tcm Name En
Chestnut Sage
Admet Psa 2 D
67.971
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.334
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
2.993
Admet Ext Ppb
3.44863
Drug Likeness
0.699
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
Es Count S Ch3
1
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
4
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
20
Organic Count
22
Rad Of Gyration
3.25883
Shadow Xyfrac
0.7168
Shadow Xzfrac
0.8287
Shadow Yzfrac
0.7859
Strain Energy
33.57
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
292.074
Molecular Sasa
460.242
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.2359
Shadow Ylength
8.03519
Shadow Zlength
3.40018
Admet Bbb Level
2
Isomeric Smiles
CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C4=C3OC=C4CO
Molecular Savol
412.487
Molecule Weight
292.3
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.11626
Admet Solubility
-4.615
Canonical Smiles
CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C4=C3OC=C4CO
Herb Alias Names
76829-01-11-(Hydroxymethyl)-6-methylphenanthro[1,2-b]furan-10,11-dioneCHEMBL4070130SCHEMBL16152288CETREAVXUDHZGK-UHFFFAOYSA-N1-(Hydroxymethyl)-6-methylphenanthro[1,2-b]furan-10,11-dione #
Minimized Energy
18.52
Molecular Weight
292.070
Molecular Volume
215.74
Molecular Weight
292.285
Num Macro Chains
0
Molecular Formula
C18H12O4
Molecular Formula
C18H12O4
Num Rotatable Bonds
1
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
22
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
8578.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
122.57
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.781
Admet Ext Hepatotoxic
0.74778
Admet Unknown Alog P98
0
Molecular Surface Area
276.72
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
4
Molecular Polar Surface Area
67.51
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.266
Admet Ext Ppb Applicability#Md
11.1324
Fda Maximum Daily Dose (Fdamdd)
0.447
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.2809
Admet Ext Ppb Applicability#Mdpvalue
0.418407
Molecular Fractional Polar Surface Area
0.243
Admet Ext Hepatotoxic Applicability#Md
10.9677
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.3e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.006865
Quantitative Estimate Of Drug Likeness（Qed）
0.699