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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22626
- Core Entity Id
- 28334
- Source Entity Count
- 1
- Preferred Name
- Isogentisin
- Name En
- Pubchem Id
- 5281640
- Smiles Canonical
- COC1=CC2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)O
- Molecular Formula
- C14H10O5
- Molecular Weight
- 258.2290
- Inchikey
- FVIYCYAHKMJVJK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H10O5/c1-18-8-2-3-11-9(6-8)14(17)13-10(16)4-7(15)5-12(13)19-11/h2-6,15-16H,1H3
- Isomeric Smiles
- COC1=CC2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.3660
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6550
- Polar Surface Area
- 75.9800
- Molecular Volume
- 185.9000
- Alogp
- 2.4640
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isogentisin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isogentisin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isogentisin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isogentisin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-Dihydroxy-7-methoxy-9H-xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Dihydroxy-7-methoxy-9H-xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Dihydroxy-7-methoxyxanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Dihydroxy-7-methoxyxanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-dihydroxy-7-methoxyxanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-dihydroxy-7-methoxyxanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
491-64-5
Role
alias
Source
HERB_v2
Preferred
No
Name
491-64-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0258402
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0258402
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 3969
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 3969
Role
alias
Source
HERB_v2
Preferred
No
Name
Iso-gentisin
Role
alias
Source
HERB_v2
Preferred
No
Name
Iso-gentisin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isogentisine
Role
alias
Source
HERB_v2
Preferred
No
Name
Isogentisine
Role
alias
Source
itcmdb_public
Preferred
No
Name
JPC53Q6QYC
Role
alias
Source
HERB_v2
Preferred
No
Name
JPC53Q6QYC
Role
alias
Source
itcmdb_public
Preferred
No
Name
黄龙胆;其瑞塔獐牙菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG LONG DAN;ZHAI RUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yel low Gentian ;Chirata Swertia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3-Dihydroxy-7-methoxy-9H-xanthen-9-one1,3-Dihydroxy-7-methoxyxanthen-9-one1,3-dihydroxy-7-methoxyxanthone491-64-5BRN 0258402CCRIS 3969Iso-gentisinIsogentisineJPC53Q6QYC黄龙胆;其瑞塔獐牙菜HUANG LONG DAN;ZHAI RUIYel low Gentian ;Chirata Swertia*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030760
Npass
NPC14786
Tcmid
11433
Pub Chem
5281640
Tcmbank
TCMBANKIN035447TCMBANKIN056228
Etcm Ingredient
Isogentisin
Itcmdb Generated
ITX-INGREDIENT-A9D5110C7EEBITX-INGREDIENT-573BF0B268E0
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.68188
Jx
2.11919
Jy
2.22838
Bic
0.76588
Cic
0.56604
Phi
2.68822
Sic
0.86674
Log D
2.421
Sc 0
19
Sc 1
21
Sc 2
31
Alog P
2.464
Chi 0
13.5685
Chi 1
9.09655
Chi 2
8.49736
In Ch I
InChI=1S/C14H10O5/c1-18-8-2-3-11-9(6-8)14(17)13-10(16)4-7(15)5-12(13)19-11/h2-6,15-16H,1H3
Mol Wt
258.229
Pmi X
77.3985
Energy
30.05
Sc 3 C
8
Sc 3 P
43
Smiles
COC1=CC2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)O
Zagreb
104
Chi 3 C
1.50147
Chi 3 P
7.30268
Chi V 0
10.0059
Chi V 1
5.56469
Chi V 2
4.1313
Kappa 1
13.9592
Kappa 2
5.41311
Kappa 3
2.49215
Mol Log P
2.366000000000001
Sc 3 Ch
0
Alog P Mr
66.667
Chi 3 Ch
0
Dipole X
1.2499
Dipole Y
2.24316
Dipole Z
0.00024
Iac Mean
1.47412
In Ch Ikey
FVIYCYAHKMJVJK-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
黄龙胆;其瑞塔獐牙菜
Admet Bbb
-0.608
Chi V 3 C
0.51067
Chi V 3 P
2.94445
Es Sum D O
12.331
Es Sum T N
0
E Adj Equ
258.329
E Adj Mag
369.16
Hba Count
3
Hbd Count
2
Iac Total
42.7495
Jurs Rasa
0.58675
Jurs Rncg
0.20695
Jurs Rncs
10.8211
Jurs Rpcg
0.24639
Jurs Rpcs
1.78531
Jurs Rpsa
0.41324
Jurs Sasa
409.569
Jurs Tasa
240.319
Jurs Tpsa
169.251
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
70.838
Shadow Xz
39.7683
Shadow Yz
20.4897
Shadow Nu
4.1553
Tcm Name2
HUANG LONG DAN;ZHAI RUI
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/4418.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
2.56788
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
19.181
Es Sum Ss O
10.568
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.0081
Kappa 2 Am
4.25349
Kappa 3 Am
1.85097
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.216
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.904
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.368
Es Sum S Ch3
1.499
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-176.738
Jurs Dpsa 3
64.888
Jurs Fnsa 1
0.71576
Jurs Fnsa 2
-1.24759
Jurs Fnsa 3
-0.13922
Jurs Fpsa 1
0.28423
Jurs Fpsa 2
0.23138
Jurs Fpsa 3
0.01921
Jurs Pnsa 1
293.154
Jurs Pnsa 2
-510.972
Jurs Pnsa 3
-57.0176
Jurs Ppsa 1
116.416
Jurs Ppsa 3
7.87037
Jurs Wnsa 1
120.067
Jurs Wnsa 2
-209.279
Jurs Wnsa 3
-23.3527
Jurs Wpsa 1
47.6803
Jurs Wpsa 3
3.22346
Num Pi Bonds
0
Tcm Name En
Yel low Gentian ;Chirata Swertia*
Admet Psa 2 D
76.791
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
2
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
5
Num H Donors
2
Admet Alog P98
2.463
Admet Ext Ppb
0.528793
Drug Likeness
0.655
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
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
5
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
16
Organic Count
19
Rad Of Gyration
2.89653
Shadow Xyfrac
0.65185
Shadow Xzfrac
0.82785
Shadow Yzfrac
0.78347
Strain Energy
31.75
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
258.053
Molecular Sasa
419.114
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.1284
Shadow Ylength
7.69165
Shadow Zlength
3.40008
Admet Bbb Level
3
Isomeric Smiles
COC1=CC2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)O
Molecular Savol
374.59
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.62562
Admet Solubility
-3.318
Canonical Smiles
COC1=CC2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)O
Herb Alias Names
491-64-51,3-Dihydroxy-7-methoxy-9H-xanthen-9-oneIsogentisine1,3-Dihydroxy-7-methoxyxanthen-9-one1,3-dihydroxy-7-methoxyxanthoneCCRIS 3969Iso-gentisinJPC53Q6QYCBRN 0258402
Minimized Energy
-1.7
Molecular Weight
258.050
Molecular Volume
185.9
Molecular Weight
258.23 g/mol
Num Macro Chains
0
Molecular Formula
C14H10O5
Molecular Formula
C14H10O5
Molecular Formula
C14H10O5
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.107
Admet Ext Hepatotoxic
2.72305
Admet Unknown Alog P98
0
Molecular Surface Area
239.95
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
75.98
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.301
Admet Ext Ppb Applicability#Md
9.64852
Fda Maximum Daily Dose (Fdamdd)
0.891
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.2474
Admet Ext Ppb Applicability#Mdpvalue
0.963769
Molecular Fractional Polar Surface Area
0.316
Admet Ext Hepatotoxic Applicability#Md
10.4637
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.013832
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.029577
Quantitative Estimate Of Drug Likeness（Qed）
0.655