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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36222
- Core Entity Id
- 43454
- Source Entity Count
- 1
- Preferred Name
- Ustilaginoidin a
- Name En
- Pubchem Id
- 363218
- Smiles Canonical
- CC1=CC(=C2C(=CC3=C(C(=O)C=C(C3=C2O)O)C4=C5C=C6C(=C(C=C(O6)C)O)C(=C5C(=CC4=O)O)O)O1)O
- Molecular Formula
- C28H18O10
- Molecular Weight
- 514.4420
- Inchikey
- JBUCAUPBQQHNRS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C28H18O10/c1-9-3-13(29)25-19(37-9)5-11-21(15(31)7-17(33)23(11)27(25)35)22-12-6-20-26(14(30)4-10(2)38-20)28(36)24(12)18(34)8-16(22)32/h3-8,29-30,33-36H,1-2H3
- Isomeric Smiles
- CC1=CC(=C2C(=CC3=C(C(=O)C=C(C3=C2O)O)C4=C5C=C6C(=C(C=C(O6)C)O)C(=C5C(=CC4=O)O)O)O1)O
- Cas Id
- Ob Score
- Mol Logp
- 4.7232
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.1680
- Polar Surface Area
- 173.9800
- Molecular Volume
- 363.9200
- Alogp
- 3.8560
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ustilaginoidin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ustilaginoidin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ustilaginoidin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ustilaginoidin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(9,9'-BI-4H-NAPHTHO(2,3-B)PYRAN)-4,4'-DIONE, 5,5',6,6',8,8'-HEXAHYDROXY-2,2'-DIMETHYL-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3692-07-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
3692-07-7
Role
alias
Source
HERB_v2
Preferred
No
Name
4,5,6-trihydroxy-2-methyl-9-(4,5,6-trihydroxy-2-methyl-8-oxobenzo[g]chromen-9-yl)benzo[g]chromen-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5,6-trihydroxy-2-methyl-9-(4,5,6-trihydroxy-2-methyl-8-oxobenzo[g]chromen-9-yl)benzo[g]chromen-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Iso-ustilaginoidin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Iso-ustilaginoidin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC627954
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC627954
Role
alias
Source
HERB_v2
Preferred
No
Name
PV0Q778466
Role
alias
Source
HERB_v2
Preferred
No
Name
PV0Q778466
Role
alias
Source
itcmdb_public
Preferred
No
Name
USTILAGINOIDINE A
Role
alias
Source
itcmdb_public
Preferred
No
Name
USTILAGINOIDINE A
Role
alias
Source
HERB_v2
Preferred
No
Name
[9,9'-Bi-4H-naphtho[2,3-b]pyran]-4,4'-dione, 5,5',6,6',8,8'-hexahydroxy-2,2'-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
didehydrocephalochromin
Role
alias
Source
itcmdb_public
Preferred
No
Name
didehydrocephalochromin
Role
alias
Source
HERB_v2
Preferred
No
Name
粳谷奴
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JING GU NU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fungus-infected Rice Spike
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(9,9'-BI-4H-NAPHTHO(2,3-B)PYRAN)-4,4'-DIONE, 5,5',6,6',8,8'-HEXAHYDROXY-2,2'-DIMETHYL-3692-07-74,5,6-trihydroxy-2-methyl-9-(4,5,6-trihydroxy-2-methyl-8-oxobenzo[g]chromen-9-yl)benzo[g]chromen-8-oneIso-ustilaginoidin ANSC627954PV0Q778466USTILAGINOIDINE A[9,9'-Bi-4H-naphtho[2,3-b]pyran]-4,4'-dione, 5,5',6,6',8,8'-hexahydroxy-2,2'-dimethyl-didehydrocephalochromin粳谷奴JING GU NUFungus-infected Rice Spike
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047643
Tcmid
22267
Pub Chem
363218
Tcmbank
TCMBANKIN031344TCMBANKIN057521
Etcm Ingredient
Ustilaginoidin A
Itcmdb Generated
ITX-INGREDIENT-5FD304D31C46ITX-INGREDIENT-6F0AA793F453
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.82687
Jx
1.72863
Jy
1.80101
Bic
0.65327
Cic
1.42105
Phi
5.23219
Sic
0.72921
Log D
2.461
Sc 0
38
Sc 1
43
Sc 2
68
Alog P
3.856
Chi 0
27.2039
Chi 1
17.9721
Chi 2
17.9899
In Ch I
InChI=1S/C28H18O10/c1-9-3-13(29)25-19(37-9)5-11-21(15(31)7-17(33)23(11)27(25)35)22-12-6-20-26(14(30)4-10(2)38-20)28(36)24(12)18(34)8-16(22)32/h3-8,29-30,33-36H,1-2H3
Mol Wt
514.4420000000003
Pmi X
397.379
Energy
117.3
Sc 3 C
20
Sc 3 P
100
Smiles
CC1=CC(=C2C(=CC3=C(C(=O)C=C(C3=C2O)O)C4=C5C=C6C(=C(C=C(O6)C)O)C(=C5C(=CC4=O)O)O)O1)O
Zagreb
222
Chi 3 C
3.64862
Chi 3 P
15.4771
Chi V 0
19.7804
Chi V 1
11.2805
Chi V 2
9.06398
Kappa 1
28.1352
Kappa 2
10.3702
Kappa 3
4.53599
Mol Log P
4.723240000000006
Sc 3 Ch
0
Alog P Mr
136.506
Chi 3 Ch
0
Dipole X
0.00005
Dipole Y
-0.00014
Dipole Z
-0.0016
Iac Mean
1.47014
In Ch Ikey
JBUCAUPBQQHNRS-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
粳谷奴
Chi V 3 C
1.36074
Chi V 3 P
6.59306
Es Sum D O
25.196
Es Sum T N
0
E Adj Equ
700.856
E Adj Mag
963.895
Hba Count
4
Hbd Count
6
Iac Total
82.328
Jurs Rasa
0.58837
Jurs Rncg
0.10458
Jurs Rncs
2.44277
Jurs Rpcg
0.12456
Jurs Rpcs
0.96277
Jurs Rpsa
0.41162
Jurs Sasa
658.032
Jurs Tasa
387.167
Jurs Tpsa
270.865
Num Atoms
38
Num Bonds
43
Num Rings
6
Shadow Xy
136.542
Shadow Xz
49.7711
Shadow Yz
31.4494
Shadow Nu
5.10421
Tcm Name2
JING GU NU
V Adj Equ
470.286
V Adj Mag
552.659
Mol2 Path
/TCM_database/2003_3d_all/8768.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.0016
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
65.274
Es Sum Ss O
11.252
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
24.2489
Kappa 2 Am
8.19927
Kappa 3 Am
3.41902
Num Hdonors
6
Num Chains
11
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
6
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
4.47
Es Sum Aa Nh
0
Es Sum Aaa C
-0.466
Es Sum Aas C
-4.182
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.351
Es Sum Dss C
-0.632
Es Sum S Ch3
3.067
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-288.98
Jurs Dpsa 3
105.124
Jurs Fnsa 1
0.71957
Jurs Fnsa 2
-2.47806
Jurs Fnsa 3
-0.14281
Jurs Fpsa 1
0.28042
Jurs Fpsa 2
0.43432
Jurs Fpsa 3
0.01695
Jurs Pnsa 1
473.506
Jurs Pnsa 2
-1630.64
Jurs Pnsa 3
-93.9677
Jurs Ppsa 1
184.526
Jurs Ppsa 3
11.1567
Jurs Wnsa 1
311.582
Jurs Wnsa 2
-1073.01
Jurs Wnsa 3
-61.8337
Jurs Wpsa 1
121.424
Jurs Wpsa 3
7.34145
Num Pi Bonds
0
Tcm Name En
Fungus-infected Rice Spike
Admet Psa 2 D
177.354
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
6
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
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
10
Num H Donors
6
Admet Alog P98
3.856
Admet Ext Ppb
-3.81263
Drug Likeness
0.168
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
4
Es Count Aas C
12
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
4
Es Count S Ch3
2
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
10
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
32
Organic Count
38
Rad Of Gyration
4.83071
Shadow Xyfrac
0.69308
Shadow Xzfrac
0.84291
Shadow Yzfrac
0.81481
Strain Energy
79.02
Es Count Ss Ch2
0
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
514.09
Molecular Sasa
670.807
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.3605
Shadow Ylength
11.348
Shadow Zlength
3.4012
Admet Bbb Level
4
Isomeric Smiles
CC1=CC(=C2C(=CC3=C(C(=O)C=C(C3=C2O)O)C4=C5C=C6C(=C(C=C(O6)C)O)C(=C5C(=CC4=O)O)O)O1)O
Molecular Savol
603.919
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.89095
Admet Solubility
-6.334
Canonical Smiles
CC1=CC(=C2C(=CC3=C(C(=O)C=C(C3=C2O)O)C4=C5C=C6C(=C(C=C(O6)C)O)C(=C5C(=CC4=O)O)O)O1)O
Herb Alias Names
3692-07-7NSC627954PV0Q7784664,5,6-trihydroxy-2-methyl-9-(4,5,6-trihydroxy-2-methyl-8-oxobenzo[g]chromen-9-yl)benzo[g]chromen-8-one[9,9'-Bi-4H-naphtho[2,3-b]pyran]-4,4'-dione, 5,5',6,6',8,8'-hexahydroxy-2,2'-dimethyl-(9,9'-BI-4H-NAPHTHO(2,3-B)PYRAN)-4,4'-DIONE, 5,5',6,6',8,8'-HEXAHYDROXY-2,2'-DIMETHYL-Iso-ustilaginoidin AdidehydrocephalochrominUSTILAGINOIDINE A
Minimized Energy
38.28
Molecular Weight
514.090
Molecular Volume
363.92
Molecular Weight
514.4 g/mol
Num Macro Chains
0
Molecular Formula
C28H18O10
Molecular Formula
C28H18O10
Molecular Formula
C28H18O10
Num Rotatable Bonds
1
Num Aromatic Bonds
22
Num Aromatic Rings
4
Num Explicit Atoms
38
Num Explicit Bonds
43
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
295.4
Num Bridge Head Atoms
0
Num Chain Assemblies
11
Num Meso Stereo Atoms
0
Molecular Solubility
-3.027
Admet Ext Hepatotoxic
4.4047
Admet Unknown Alog P98
0
Molecular Surface Area
455.66
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
1
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
173.98
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.44
Admet Ext Ppb Applicability#Md
14.4655
Fda Maximum Daily Dose (Fdamdd)
0.969
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.8457
Admet Ext Ppb Applicability#Mdpvalue
0.000011
Molecular Fractional Polar Surface Area
0.381
Admet Ext Hepatotoxic Applicability#Md
11.85
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000438
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000296
Quantitative Estimate Of Drug Likeness（Qed）
0.168