ITCMDBv1
IngredientID 22093

Indican

C14H17NO6

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Relationship Network

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

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Herb: 12Ingredient: 1Target: 12Links: 24
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
22093
Core Entity Id
27741
Source Entity Count
1
Preferred Name
Indican
Name En
Pubchem Id
441564
Smiles Canonical
C1=CC=C2C(=C1)C(=CN2)OC3C(C(C(C(O3)CO)O)O)O
Molecular Formula
C14H17NO6
Molecular Weight
295.2910
Inchikey
XVARCVCWNFACQC-RKQHYHRCSA-N
Inchi
InChI=1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2/t10-,11-,12+,13-,14-/m1/s1
Isomeric Smiles
C1=CC=C2C(=C1)C(=CN2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Cas Id
487-60-5
Ob Score
13.0599
Mol Logp
-0.6534
Num H Donors
5
Num H Acceptors
6
Num Rotatable Bonds
3
Drug Likeness
0.5140
Polar Surface Area
115.1700
Molecular Volume
220.2000
Alogp
-0.0490

Names

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

Name
Indican Glucoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Indican, Plant
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Indican_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1h-indol-3-ol,9ci; oh-form,o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1h-indol-3-ol,9ci; oh-form,o-beta-d-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1h-indol-3-ol,9ci; oh-form,o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Indican
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Indican
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Indican
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Indican
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Indican Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Indican glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Indican glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Indican glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Indican glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Indican, Plant
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Indican,plant
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Indican,plant
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Indican_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Indican_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Indican_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
indican
Role
preferred
Source
TCMBank
Preferred
Yes
Name
indican_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
木榄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
青黛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
青黛;板蓝根;大青叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Isatis indigotica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
MU LAN
Role
TCM_name2
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
Indigo Naturalis;Isatis indigotica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
True Indigo
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxane-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-(1H-indol-3-yloxy)-6-methylol-tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
1309597-66-7
Role
alias
Source
TCMBank
Preferred
No
Name
1328-73-0
Role
alias
Source
TCMBank
Preferred
No
Name
1H-INDOL-3-YL POTASSIUM SULFATE
Role
alias
Source
TCMBank
Preferred
No
Name
1H-Indol-3-ol,3-(hydrogen sulfate), potassium salt (1:1)
Role
alias
Source
TCMBank
Preferred
No
Name
1H-indol-3-yl beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-indol-3-yl beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
2355AB
Role
alias
Source
TCMBank
Preferred
No
Name
2642-37-7
Role
alias
Source
TCMBank
Preferred
No
Name
3-Indolyl sulphate potassium salt
Role
alias
Source
TCMBank
Preferred
No
Name
3-Indolyl-b-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Indolyl-b-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Indoxyl sulfate, potassium salt
Role
alias
Source
TCMBank
Preferred
No
Name
3-Indoxyl-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Indoxyl-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Indoxylsulfuric acid, potassium salt
Role
alias
Source
TCMBank
Preferred
No
Name
3-hydroxyindol
Role
alias
Source
TCMBank
Preferred
No
Name
3-oC>>ussAssaAoEa(1/4)O
Role
alias
Source
TCMBank
Preferred
No
Name
39026A
Role
alias
Source
TCMBank
Preferred
No
Name
487-60-5
Role
alias
Source
HERB_v2
Preferred
No
Name
487-60-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
487-60-5
Role
alias
Source
TCMBank
Preferred
No
Name
487-94-5 (Parent)
Role
alias
Source
TCMBank
Preferred
No
Name
4CH-021488
Role
alias
Source
TCMBank
Preferred
No
Name
567HMW942W
Role
alias
Source
TCMBank
Preferred
No
Name
6C3007CF-B9A0-4848-8F19-F72FC933AD67
Role
alias
Source
HERB_v2
Preferred
No
Name
6C3007CF-B9A0-4848-8F19-F72FC933AD67
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NPD4O
Role
alias
Source
TCMBank
Preferred
No
Name
AC33706
Role
alias
Source
TCMBank
Preferred
No
Name
ACM2642377
Role
alias
Source
TCMBank
Preferred
No
Name
AK-81568
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS016003133
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS024306954
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-58467
Role
alias
Source
TCMBank
Preferred
No
Name
AX8087438
Role
alias
Source
TCMBank
Preferred
No
Name
AoEassAssa(1/4)ONI
Role
alias
Source
TCMBank
Preferred
No
Name
C08481
Role
alias
Source
TCMBank
Preferred
No
Name
C08481
Role
alias
Source
HERB_v2
Preferred
No
Name
C08481
Role
alias
Source
itcmdb_public
Preferred
No
Name
C8H6KNO4S
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-53133
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1452061
Role
alias
Source
TCMBank
Preferred
No
Name
CTK8B7765
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID70181012
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 220-145-5
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0615879
Role
alias
Source
TCMBank
Preferred
No
Name
I-6350
Role
alias
Source
TCMBank
Preferred
No
Name
I14-91729
Role
alias
Source
TCMBank
Preferred
No
Name
INDICAN
Role
alias
Source
HERB_v2
Preferred
No
Name
INDICAN
Role
alias
Source
itcmdb_public
Preferred
No
Name
INDOL-3-OL, HYDROGEN SULFATE (ester), POTASSIUM SALT
Role
alias
Source
TCMBank
Preferred
No
Name
Indican (plant indican)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Indican (plant indican)
Role
alias
Source
HERB_v2
Preferred
No
Name
Indican (urinary)
Role
alias
Source
TCMBank
Preferred
No
Name
Indican glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Indican, plant
Role
alias
Source
TCMBank
Preferred
No
Name
Indican, plant
Role
alias
Source
itcmdb_public
Preferred
No
Name
Indican, plant
Role
alias
Source
HERB_v2
Preferred
No
Name
Indikan
Role
alias
Source
HERB_v2
Preferred
No
Name
Indikan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Indol-3-ol, potassium sulfate
Role
alias
Source
TCMBank
Preferred
No
Name
Indol-3-yl potassium sulfate
Role
alias
Source
TCMBank
Preferred
No
Name
Indol-3-yl sulfate, potassium salt
Role
alias
Source
TCMBank
Preferred
No
Name
Indoxyl beta-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Indoxyl sulfate potassium salt
Role
alias
Source
TCMBank
Preferred
No
Name
Indoxyl-beta-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
KS-000018CM
Role
alias
Source
TCMBank
Preferred
No
Name
LS-83683
Role
alias
Source
TCMBank
Preferred
No
Name
MDAWATNFDJIBBD-UHFFFAOYSA-M
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00037931
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00047169
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00047169
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS001361369
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-141-472
Role
alias
Source
TCMBank
Preferred
No
Name
Potassium indol-3-yl sulfate
Role
alias
Source
TCMBank
Preferred
No
Name
Potassium indol-3-yl sulphate
Role
alias
Source
TCMBank
Preferred
No
Name
Potassium indoxyl sulfate
Role
alias
Source
TCMBank
Preferred
No
Name
SBB100973
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL10550536
Role
alias
Source
TCMBank
Preferred
No
Name
SMP2_000304
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000875350
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000642319-1
Role
alias
Source
TCMBank
Preferred
No
Name
ST24048980
Role
alias
Source
TCMBank
Preferred
No
Name
ST50307657
Role
alias
Source
TCMBank
Preferred
No
Name
Sulfuric acid= (1H-indol-3-yl)=potassium ester salt
Role
alias
Source
TCMBank
Preferred
No
Name
TC-147212
Role
alias
Source
TCMBank
Preferred
No
Name
TRA0056760
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-567HMW942W
Role
alias
Source
TCMBank
Preferred
No
Name
Urinary indican
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC04097614
Role
alias
Source
TCMBank
Preferred
No
Name
indol-3-yl hydroxysulfonate, potassium salt
Role
alias
Source
TCMBank
Preferred
No
Name
potassium 1H-indol-3-yl sulfate
Role
alias
Source
TCMBank
Preferred
No
Name
potassium ion indol-3-yl sulfate
Role
alias
Source
TCMBank
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

Aliases

Additional names normalized into the restored final schema.

Indican GlucosideIndican, PlantIndican_Qt1h-indol-3-ol,9ci; oh-form,o-beta-d-glucopyranosideIndican,plant木榄青黛青黛;板蓝根;大青叶Isatis indigoticaMU LANPolygonum tinctoriumIndigo NaturalisIndigo Naturalis;Isatis indigoticaTrue Indigo(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxane-3,4,5-triol(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)tetrahydropyran-3,4,5-triol(2S,3R,4S,5S,6R)-2-(1H-indol-3-yloxy)-6-methylol-tetrahydropyran-3,4,5-triol1309597-66-71328-73-01H-INDOL-3-YL POTASSIUM SULFATE1H-Indol-3-ol,3-(hydrogen sulfate), potassium salt (1:1)1H-indol-3-yl beta-D-glucopyranoside2355AB2642-37-73-Indolyl sulphate potassium salt3-Indolyl-b-D-glucopyranoside3-Indoxyl sulfate, potassium salt3-Indoxyl-beta-D-glucopyranoside3-Indoxylsulfuric acid, potassium salt3-hydroxyindol3-oC>>ussAssaAoEa(1/4)O39026A487-60-5487-94-5 (Parent)4CH-021488567HMW942W6C3007CF-B9A0-4848-8F19-F72FC933AD67AC1NPD4OAC33706ACM2642377AK-81568AKOS016003133AKOS024306954ANW-58467AX8087438AoEassAssa(1/4)ONIC08481C8H6KNO4SCCG-53133CHEMBL1452061CTK8B7765DTXSID70181012EINECS 220-145-5FT-0615879I-6350I14-91729INDOL-3-OL, HYDROGEN SULFATE (ester), POTASSIUM SALTIndican (plant indican)Indican (urinary)IndikanIndol-3-ol, potassium sulfateIndol-3-yl potassium sulfateIndol-3-yl sulfate, potassium saltIndoxyl beta-D-glucosideIndoxyl sulfate potassium saltIndoxyl-beta-D-glucosideKS-000018CMLS-83683MDAWATNFDJIBBD-UHFFFAOYSA-MMFCD00037931MFCD00047169MLS001361369MolPort-000-141-472Potassium indol-3-yl sulfatePotassium indol-3-yl sulphatePotassium indoxyl sulfateSBB100973SCHEMBL10550536SMP2_000304SMR000875350SR-01000642319-1ST24048980ST50307657Sulfuric acid= (1H-indol-3-yl)=potassium ester saltTC-147212TRA0056760UNII-567HMW942WUrinary indicanZINC04097614indol-3-yl hydroxysulfonate, potassium saltpotassium 1H-indol-3-yl sulfatepotassium ion indol-3-yl sulfate2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
1328-73-0487-60-5
Herb
HBIN002588HBIN030088HBIN030089HBIN030096HBIN030097
Npass
NPC191857NPC224764NPC254416
Tcmid
1101224038
Tcmsp
MOL001826MOL011105MOL011106
Sym Map
SMIT00312SMIT04180SMIT12050SMIT15939
Tcm Id
34619195
Pub Chem
44156492769
Tcmbank
TCMBANKIN020346TCMBANKIN034953TCMBANKIN047462TCMBANKIN055370TCMBANKIN056181TCMBANKIN058379
Etcm Ingredient
IndicanIndican glucoside
Itcmdb Generated
ITX-INGREDIENT-185062E21349ITX-INGREDIENT-37BAC5017F4AITX-INGREDIENT-7DA5241C9B07ITX-INGREDIENT-9A589A4CCD42ITX-INGREDIENT-C80A968FB1FAITX-INGREDIENT-E6893EED3061

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.52257
Jx
1.73987
Jy
1.85868
Bic
0.73274
Cic
0.86974
Phi
3.93907
Sic
0.80198
Log D
-0.049
Sc 0
21
Sc 1
23
Sc 2
33
Type
Other ingredients
Alog P
-0.049
Chi 0
14.9828
Chi 1
10.1134
Chi 2
9.02298
In Ch I
InChI=1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2/t10-,11-,12+,13-,14-/m1/s1InChI=1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2/t10-,11-,12+,13-,14?/m1/s1
Mol Wt
295.291
Pmi X
118.103123.101123.401
Cas Id
487-60-5
Energy
4041.1962.57
Sc 3 C
8
Sc 3 P
46
Smiles
C1=CC=C2C(=C1)C(=CN2)OC3C(C(C(C(O3)CO)O)O)Oc1([H])c([H])c(c(O[C@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])c([H])n3[H])c3c([H])c1[H]c1([H])c([H])c(c(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])c([H])n3[H])c3c([H])c1[H]c1([H])n([H])c(c([H])c([H])c([H])c2[H])c2c1O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3
Zagreb
112
37 Flag
37
Chi 3 C
1.38009
Chi 3 P
8.36282
Chi V 0
11.086
Chi V 1
6.64833
Chi V 2
5.01363
C Count
14
Kappa 1
15.879
Kappa 2
6.62993
Kappa 3
3.06238
Mol Log P
-0.6534000000000006
N Count
1
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
71.269
Chi 3 Ch
0
Dipole X
-0.35483-0.36456-1.16565
Dipole Y
-1.04308-1.52301-1.52959
Dipole Z
-0.03377-1.73150.02578
Iac Mean
1.60846
In Ch Ikey
XVARCVCWNFACQC-RKQHYHRCSA-NXVARCVCWNFACQC-RQICVUQASA-N
Is Chiral
0
Ob Score
13.0599044613.0634.90434.9043857834.904386;13.05990449.67981849.6798184449.68
Suppress
0
Tcm Name
木榄青黛青黛;板蓝根;大青叶
Admet Bbb
-0.95
Chi V 3 C
0.61324
Chi V 3 P
3.64285
Es Sum D O
0
Es Sum T N
0
E Adj Equ
287.194
E Adj Mag
398.93
Hba Count
2
Hbd Count
5
Iac Total
61.1216
Jurs Rasa
0.524960.535920.53987
Jurs Rncg
0.1466
Jurs Rncs
6.188876.314536.50302
Jurs Rpcg
0.21383
Jurs Rpcs
1.136241.34283
Jurs Rpsa
0.460120.464070.47503
Jurs Sasa
454.563456.082458.11
Jurs Tasa
238.628244.425247.323
Jurs Tpsa
210.787211.658215.935
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
77.012377.750977.8858
Shadow Xz
43.566846.989547.0997
Shadow Yz
30.181631.308631.3223
Shadow Nu
2.914272.917782.92873
Tcm Name2
Isatis indigoticaMU LANPolygonum tinctorium
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/青黛/Isatis indigotica/structure/indican.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/青黛/Polygonum tinctorium/structure/indican.mol2/TCM_database/2003_3d_all/4260.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.564011.564562.33893
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
38.529
Es Sum Ss O
10.892
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.457
Kappa 2 Am
5.72185
Kappa 3 Am
2.55006
Num Hdonors
5
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
9.041
Es Sum Aa Nh
3.014
Es Sum Aaa C
1.658
Es Sum Aas C
0.453
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
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
-233.491-235.327-248.299
Jurs Dpsa 3
93.801593.813495.0183
Jurs Fnsa 1
0.754840.757980.77311
Jurs Fnsa 2
-2.02635-2.0348-2.07542
Jurs Fnsa 3
-0.18479-0.18606-0.19018
Jurs Fpsa 1
0.226880.242010.24515
Jurs Fpsa 2
0.203870.217470.2203
Jurs Fpsa 3
0.018850.019630.01997
Jurs Pnsa 1
345.705345.8351.431
Jurs Pnsa 2
-928.034-928.291-943.406
Jurs Pnsa 3
-84.6515-84.8586-86.4483
Jurs Ppsa 1
103.132110.377112.31
Jurs Ppsa 3
8.569978.954769.15001
Jurs Wnsa 1
157.67158.415159.747
Jurs Wnsa 2
-423.26-425.259-428.837
Jurs Wnsa 3
-38.7025-38.7797-39.2962
Jurs Wpsa 1
46.879850.341251.4502
Jurs Wpsa 3
3.895584.08414.19171
Num Pi Bonds
0
Tcm Name En
Indigo NaturalisIndigo Naturalis;Isatis indigoticaTrue Indigo
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
116.177
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
-0.488
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.437
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
5
Admet Alog P98
-0.049
Admet Ext Ppb
-17.8735
Drug Likeness
0.514
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
0
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
17
Num Ring Bonds
16
Organic Count
21
Rad Of Gyration
3.447923.473393.47587
Shadow Xyfrac
0.604370.605920.63478
Shadow Xzfrac
0.681150.728260.72886
Shadow Yzfrac
0.710990.712760.725
Strain Energy
21.2122.3728.51
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
295.106
Molecular Sasa
458.052
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.652713.731313.7467
Shadow Ylength
8.88629.358349.36116
Shadow Zlength
4.684764.693724.70607
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)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC1=CC=C2C(=C1)C(=CN2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Molecular Savol
401.277
Molecule Weight
133.16295.32
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.66331
Admet Solubility
-1.143
Canonical Smiles
C1=CC=C2C(=C1)C(=CN2)OC3C(C(C(C(O3)CO)O)O)O
Minimized Energy
18.7918.8234.06
Molecular Weight
295.110
Molecular Volume
220.2221.57221.92
Molecular Weight
295.288295.29295.29g/mol
Molecule Formula
C14H17NO6C8H7NO4S
Num Macro Chains
0
Molecular Formula
C14H17NO6
Molecular Formula
C14H17NO6
Molecular Formula
C14H17NO6
Num Rotatable Bonds
3
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
192.04
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-1.552
Admet Ext Hepatotoxic
-2.57185
Admet Unknown Alog P98
0
Molecular Surface Area
277.32
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
115.17
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.419
Admet Ext Ppb Applicability#Md
13.802
Fda Maximum Daily Dose (Fdamdd)
0.0050.009
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
18.7245
Admet Ext Ppb Applicability#Mdpvalue
0.000251
Molecular Fractional Polar Surface Area
0.415
Admet Ext Hepatotoxic Applicability#Md
13.6024
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.514