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Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36500
- Core Entity Id
- 43764
- Source Entity Count
- 1
- Preferred Name
- Virensic acid
- Name En
- Pubchem Id
- 5315245
- Smiles Canonical
- CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3C)O)C(=O)O)C)C=O)O
- Molecular Formula
- C18H14O8
- Molecular Weight
- 358.3020
- Inchikey
- FOKAHYDSEWGOHN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H14O8/c1-6-4-10(20)9(5-19)16-11(6)18(24)26-15-8(3)13(21)12(17(22)23)7(2)14(15)25-16/h4-5,20-21H,1-3H3,(H,22,23)
- Isomeric Smiles
- CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3C)O)C(=O)O)C)C=O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.8587
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4240
- Polar Surface Area
- 130.3500
- Molecular Volume
- 262.0500
- Alogp
- 3.3550
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Virensic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Virensic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Virensic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
virensic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-Formyl-3,8-dihydroxy-1,6,9-trimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Formyl-3,8-dihydroxy-1,6,9-trimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
668-14-4
Role
alias
Source
HERB_v2
Preferred
No
Name
668-14-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50056936
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50056936
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:144248
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:144248
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL366410
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL366410
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70415687
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70415687
Role
alias
Source
HERB_v2
Preferred
No
Name
Granulatine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Granulatine
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-685587
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC685587
Role
alias
Source
itcmdb_public
Preferred
No
Name
virensicacid
Role
alias
Source
TCMBank
Preferred
No
Name
金丝带
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIN SI DAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Green AIectoria FiIament
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-Formyl-3,8-dihydroxy-1,6,9-trimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid668-14-4BDBM50056936CHEBI:144248CHEMBL366410DTXSID70415687GranulatineNSC-685587NSC685587virensicacid金丝带JIN SI DAIGreen AIectoria FiIament
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047992
Npass
NPC26568
Tcmid
2250732208
Pub Chem
5315245
Tcmbank
TCMBANKIN035403TCMBANKIN051573
Etcm Ingredient
Virensic acid
Itcmdb Generated
ITX-INGREDIENT-B92F1BA0DA4CITX-INGREDIENT-5DF099E218B4
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.43045
Jx
2.31643
Jy
2.45038
Bic
0.6585
Cic
1.26998
Phi
4.30628
Sic
0.72981
Log D
1.715
Sc 0
26
Sc 1
28
Sc 2
43
Alog P
3.355
Chi 0
19.334
Chi 1
12.1836
Chi 2
11.6787
In Ch I
InChI=1S/C18H14O8/c1-6-4-10(20)9(5-19)16-11(6)18(24)26-15-8(3)13(21)12(17(22)23)7(2)14(15)25-16/h4-5,20-21H,1-3H3,(H,22,23)
Mol Wt
358.3020000000001
Pmi X
221.215
Energy
74.47
Sc 3 C
13
Sc 3 P
62
Smiles
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3C)O)C(=O)O)C)C=O)O
Zagreb
142
Chi 3 C
2.38434
Chi 3 P
10.2066
Chi V 0
14.0376
Chi V 1
7.49729
Chi V 2
5.87683
Kappa 1
20.727
Kappa 2
7.78799
Kappa 3
3.4464
Mol Log P
2.858660000000002
Sc 3 Ch
0
Alog P Mr
89.407
Chi 3 Ch
0
Dipole X
2.89785
Dipole Y
-0.15242
Dipole Z
-0.03395
Iac Mean
1.51288
In Ch Ikey
FOKAHYDSEWGOHN-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
金丝带
Chi V 3 C
0.95236
Chi V 3 P
4.28435
Es Sum D O
35.449
Es Sum T N
0
E Adj Equ
391.21
E Adj Mag
552.659
Hba Count
5
Hbd Count
2
Iac Total
60.5155
Jurs Rasa
0.50494
Jurs Rncg
0.13778
Jurs Rncs
5.40318
Jurs Rpcg
0.19704
Jurs Rpcs
1.99886
Jurs Rpsa
0.49505
Jurs Sasa
501.762
Jurs Tasa
253.361
Jurs Tpsa
248.401
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
97.9313
Shadow Xz
38.3907
Shadow Yz
27.6905
Shadow Nu
3.99664
Tcm Name2
JIN SI DAI
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/8894.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.90205
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
29.521
Es Sum Ss O
11.018
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.0535
Kappa 2 Am
6.20177
Kappa 3 Am
2.60475
Num Hdonors
3
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
1
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
1.225
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.887
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.325
Es Sum Dss C
-2.253
Es Sum S Ch3
4.265
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-311.922
Jurs Dpsa 3
90.5867
Jurs Fnsa 1
0.81082
Jurs Fnsa 2
-2.11891
Jurs Fnsa 3
-0.15322
Jurs Fpsa 1
0.18917
Jurs Fpsa 2
0.28882
Jurs Fpsa 3
0.02732
Jurs Pnsa 1
406.842
Jurs Pnsa 2
-1063.19
Jurs Pnsa 3
-76.8774
Jurs Ppsa 1
94.9198
Jurs Ppsa 3
13.7093
Jurs Wnsa 1
204.138
Jurs Wnsa 2
-533.466
Jurs Wnsa 3
-38.5742
Jurs Wpsa 1
47.6271
Jurs Wpsa 3
6.87879
Num Pi Bonds
0
Tcm Name En
Green AIectoria FiIament
Admet Psa 2 D
132.209
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
3
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
8
Num H Donors
3
Admet Alog P98
3.355
Admet Ext Ppb
-0.501455
Drug Likeness
0.424
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
11
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
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
14
Num Ring Bonds
17
Organic Count
26
Rad Of Gyration
3.02677
Shadow Xyfrac
0.71042
Shadow Xzfrac
0.81884
Shadow Yzfrac
0.80283
Strain Energy
42.5
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
358.069
Molecular Sasa
520.74
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.6887
Shadow Ylength
10.0702
Shadow Zlength
3.42503
Admet Bbb Level
4
Isomeric Smiles
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3C)O)C(=O)O)C)C=O)O
Molecular Savol
466.424
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.96693
Admet Solubility
-4.872
Canonical Smiles
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3C)O)C(=O)O)C)C=O)O
Herb Alias Names
GranulatineNSC-685587668-14-4CHEMBL366410NSC6855874-Formyl-3,8-dihydroxy-1,6,9-trimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acidDTXSID70415687CHEBI:144248BDBM50056936
Minimized Energy
31.97
Molecular Weight
358.070
Molecular Volume
262.05
Molecular Weight
358.3 g/mol
Num Macro Chains
0
Molecular Formula
C18H14O8
Molecular Formula
C18H14O8
Molecular Formula
C18H14O8
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
215.735
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-2.672
Admet Ext Hepatotoxic
1.74767
Admet Unknown Alog P98
0
Molecular Surface Area
341.18
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
130.35
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.414
Admet Ext Ppb Applicability#Md
10.467
Fda Maximum Daily Dose (Fdamdd)
0.737
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.0336
Admet Ext Ppb Applicability#Mdpvalue
0.749721
Molecular Fractional Polar Surface Area
0.382
Admet Ext Hepatotoxic Applicability#Md
9.40498
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2.4e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.2688
Quantitative Estimate Of Drug Likeness（Qed）
0.424