Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 9Ingredient: 1Target: 12Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22314
- Core Entity Id
- 27986
- Source Entity Count
- 1
- Preferred Name
- Isatan b
- Name En
- Pubchem Id
- 101529308
- Smiles Canonical
- O=C(Oc1c[nH]c2ccccc12)[C@@H]1O[C@@](O)(CO)[C@H](O)[C@H]1O
- Molecular Formula
- C14H15NO6
- Molecular Weight
- 293.2750
- Inchikey
- AHWQTWBZNABQTO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H15NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-11,13-17,19H,6H2
- Isomeric Smiles
- C1=CC=C2C(=C1)C(=CN2)OC3C(C(=O)C(C(O3)CO)O)O
- Cas Id
- Ob Score
- 14.7540
- Mol Logp
- -0.4452
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6100
- Polar Surface Area
- 132.2400
- Molecular Volume
- 224.3200
- Alogp
- -0.3410
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isatan B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isatan b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isatan b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isatan B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
isatan B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
青黛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Polygonum tinctorium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indigo Naturalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3,5-dihydroxy-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)tetrahydropyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-dihydroxy-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)tetrahydropyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-dihydroxy-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)tetrahydropyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM86106
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM86106
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM86106
Role
alias
Source
HERB_v2
Preferred
No
Name
Isatan B
Role
alias
Source
TCMBank
Preferred
No
Name
Isatan B, 6
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isatan B, 6
Role
alias
Source
TCMBank
Preferred
No
Name
Isatan B, 6
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL19129829
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL19129829
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL19129829
Role
alias
Source
itcmdb_public
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
1h-indol-3-ol,9ci; oh-form,o-d-xylo-hexofuranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
青黛Polygonum tinctoriumIndigo Naturalis3,5-dihydroxy-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)tetrahydropyran-4-oneBDBM86106Isatan B, 6SCHEMBL191298292.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal1h-indol-3-ol,9ci; oh-form,o-d-xylo-hexofuranoside
Cross References
Trusted external identifiers retained for this final record.
Cas
20307-14-6
Herb
HBIN030359HBIN002589
Npass
NPC12166
Tcmid
11185
Tcmsp
MOL001823MOL011107
Sym Map
SMIT01456SMIT04177
Tcm Id
35499196
Pub Chem
10152930849771193
Tcmbank
TCMBANKIN038777TCMBANKIN031508
Etcm Ingredient
isatan B
Itcmdb Generated
ITX-INGREDIENT-730E321C0927
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.06148
Jx
1.71026
Jy
1.83482
Bic
0.8277
Cic
0.39795
Phi
3.72813
Sic
0.91076
Log D
-0.341
Sc 0
22
Sc 1
24
Sc 2
36
Alog P
-0.341
Chi 0
15.9054
Chi 1
10.4593
Chi 2
9.78216
In Ch I
InChI=1S/C14H15NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-11,13-17,19H,6H2
Mol Wt
293.275
Pmi X
124.714
Energy
65.33
Sc 3 C
11
Sc 3 P
50
Smiles
c1([H])c([H])c(c(OC(=O)[C@]([H])(O[C@](C([H])([H])O[H])(O[H])[C@]2([H])O[H])[C@]2([H])O[H])c([H])n3[H])c3c([H])c1[H]
Zagreb
120
37 Flag
37
Chi 3 C
2.0029
Chi 3 P
8.96005
Chi V 0
11.3395
Chi V 1
6.6107
Chi V 2
5.09641
C Count
14
Kappa 1
16.8438
Kappa 2
6.48148
Kappa 3
3.03999
Mol Log P
-0.4452000000000007
N Count
1
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
71.861
Chi 3 Ch
0
Dipole X
-1.14762
Dipole Y
-1.05287
Dipole Z
2.68985
Iac Mean
1.65383
In Ch Ikey
AHWQTWBZNABQTO-UHFFFAOYSA-N
Is Chiral
0
Ob Score
14.7540075
Suppress
1
Tcm Name
青黛
Chi V 3 C
0.77189
Chi V 3 P
3.64757
Es Sum D O
12.091
Es Sum T N
0
E Adj Equ
313.093
E Adj Mag
444.235
Hba Count
3
Hbd Count
4
Iac Total
61.192
Jurs Rasa
0.49458
Jurs Rncg
0.1362
Jurs Rncs
6.47988
Jurs Rpcg
0.24355
Jurs Rpcs
1.82354
Jurs Rpsa
0.50541
Jurs Sasa
478.087
Jurs Tasa
236.454
Jurs Tpsa
241.632
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
79.1436
Shadow Xz
48.9268
Shadow Yz
30.3907
Shadow Nu
2.73731
Tcm Name2
Polygonum tinctorium
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/青黛/Polygonum tinctorium/structure/isatan B.mol2
Chi V 3 Ch
0
Dipole Mag
3.10819
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
38.184
Es Sum Ss O
10.015
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.0998
Kappa 2 Am
5.43178
Kappa 3 Am
2.44921
Num Hdonors
4
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.577
Es Sum Aa Nh
2.912
Es Sum Aaa C
1.408
Es Sum Aas C
0.227
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.986
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-258.298
Jurs Dpsa 3
99.5993
Jurs Fnsa 1
0.77013
Jurs Fnsa 2
-2.20872
Jurs Fnsa 3
-0.18596
Jurs Fpsa 1
0.22986
Jurs Fpsa 2
0.28149
Jurs Fpsa 3
0.02237
Jurs Pnsa 1
368.192
Jurs Pnsa 2
-1055.96
Jurs Pnsa 3
-88.9035
Jurs Ppsa 1
109.894
Jurs Ppsa 3
10.6958
Jurs Wnsa 1
176.028
Jurs Wnsa 2
-504.839
Jurs Wnsa 3
-42.5036
Jurs Wpsa 1
52.5391
Jurs Wpsa 3
5.11352
Num Pi Bonds
0
Tcm Name En
Indigo Naturalis
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
133.478
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
4
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.971
Es Sum Ss Nh2
0
Es Sum Sss Ch
-5.145
Es Sum Sss Nh
0
Es Sum Ssss C
-2.4
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
5
Admet Alog P98
-0.341
Admet Ext Ppb
-6.95136
Drug Likeness
0.61
Es Count Aa Ch
5
Es Count Aa Nh
1
Es Count Aaa C
2
Es Count Aas C
1
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
0
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
6
Num Fragments
1
Num Hydrogens
15
Num Ring Bonds
15
Organic Count
22
Rad Of Gyration
3.84265
Shadow Xyfrac
0.61388
Shadow Xzfrac
0.64866
Shadow Yzfrac
0.64526
Strain Energy
24.21
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
309.085
Molecular Sasa
456.401
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.369
Shadow Ylength
8.9722
Shadow Zlength
5.2493
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Isomeric Smiles
C1=CC=C2C(=C1)C(=CN2)OC3C(C(=O)C(C(O3)CO)O)O
Molecular Savol
402.668
Molecule Weight
293.3
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.16467
Admet Solubility
-1.31
Canonical Smiles
C1=CC=C2C(=C1)C(=CN2)OC3C(C(=O)C(C(O3)CO)O)O
Herb Alias Names
Isatan B, 6SCHEMBL19129829BDBM861063,5-dihydroxy-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)tetrahydropyran-4-one
Minimized Energy
41.12
Molecular Weight
309.080
Molecular Volume
224.32
Molecular Weight
309.271
Molecule Formula
C14H15NO7
Num Macro Chains
0
Molecular Formula
C14H15NO7
Molecular Formula
C14H15NO7
Molecular Formula
C14H15NO6
Num Rotatable Bonds
3
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1456.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
218.879
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.529
Admet Ext Hepatotoxic
-3.47663
Admet Unknown Alog P98
0
Molecular Surface Area
285.6
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
132.24
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.479
Admet Ext Ppb Applicability#Md
15.7449
Fda Maximum Daily Dose (Fdamdd)
0.005
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
21.2465
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.463
Admet Ext Hepatotoxic Applicability#Md
14.0297
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.453