Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Meta-analysis: 6Target: 12Links: 30
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22052
- Core Entity Id
- 27696
- Source Entity Count
- 1
- Preferred Name
- Indigo
- Name En
- Pubchem Id
- 10215
- Smiles Canonical
- C1=CC=C2C(=C1)C(=C(N2)C3=NC4=CC=CC=C4C3=O)O
- Molecular Formula
- C16H10N2O2
- Molecular Weight
- 262.2680
- Inchikey
- QQILFGKZUJYXGS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17,19H
- Isomeric Smiles
- C1=CC=C2C(=C1)C(=C(N2)C3=NC4=CC=CC=C4C3=O)O
- Cas Id
- 482-89-3
- Ob Score
- 38.1997
- Mol Logp
- 3.1906
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7070
- Polar Surface Area
- 58.2000
- Molecular Volume
- 185.5600
- Alogp
- 2.1060
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
The Indigo
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Indigo
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Indigo
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Indigo
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Indigotin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Indigotin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Indigotin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Indigotin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
The Indigo
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
indigo
Role
preferred
Source
TCMBank
Preferred
Yes
Name
indigotin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
大青叶;蓼蓝叶;板蓝根;青黛;木蓝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
板蓝根;大青叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
青黛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Isatis indigotica;LIAO LAN YE;BAN LAN GEN;Isatis indigotica;DA QING YE ;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
Isatis indigotica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Isatis indigotica;Indigoplant Leaf;Indigowoad Root ;Indigo Naturalis;Indigo-coloured Woad Leaf ;Common Bruguiera
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2,2'-Biindoline)-3,3'-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(2E)-2,2'-biindole-3,3'(1H,1'H)-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(2E)-2-(3-ketoindolin-2-ylidene)pseudoindoxyl
Role
alias
Source
TCMBank
Preferred
No
Name
(2E)-2-(3-oxo-1H-indol-2-ylidene)-1H-indol-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2E)-2-(3-oxo-2-indolinylidene)-3-indolinone
Role
alias
Source
TCMBank
Preferred
No
Name
(2E)-2-(3-oxoindolin-2-ylidene)indolin-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z)-2-(3-oxo-1H-indol-2-ylidene)-1H-indol-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(delta(sup 2,2')-Biindoline)-3,3'-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(delta2,2'(3H,3'H)-Biindole)-3,3'-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(delta2,2'-Biindoline)-3,3'-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(delta2,2'-Biindoline)-3,3'-dione (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
11129-41-2
Role
alias
Source
TCMBank
Preferred
No
Name
12000-74-7
Role
alias
Source
TCMBank
Preferred
No
Name
12626-73-2
Role
alias
Source
TCMBank
Preferred
No
Name
1H,1'H-[2,2'-BIINDOLYLIDENE]-3,3'-DIONE
Role
alias
Source
TCMBank
Preferred
No
Name
2-(1,3-Dihydro-3-oxo-2H-indazol-2-ylidene)-1,2-dihydro-3H-indol-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(1,3-Dihydro-3-oxo-2H-indol-2-ylidene)-1,2-dihydro-3H-indol-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3-Hydroxy-2H-indol-2-ylidene)-2H-indol-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3-oxo-1H-indol-2-ylidene)-1H-indol-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(2Z)-3-OXO-1H-INDOL-2-YLIDENE]-1H-INDOL-3-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
229296_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
482-89-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
482-89-3
Role
alias
Source
HERB_v2
Preferred
No
Name
5-24-08-00503 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
68651-46-7
Role
alias
Source
TCMBank
Preferred
No
Name
93660-98-1
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NS5IU
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NUZ44
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_002192
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-09080
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015900171
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0088275
Role
alias
Source
TCMBank
Preferred
No
Name
C.l. 73000
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 4379
Role
alias
Source
TCMBank
Preferred
No
Name
CI 73000
Role
alias
Source
TCMBank
Preferred
No
Name
CI Pigment Blue 66
Role
alias
Source
TCMBank
Preferred
No
Name
CI Vat Blue 1
Role
alias
Source
TCMBank
Preferred
No
Name
CTK2F4078
Role
alias
Source
TCMBank
Preferred
No
Name
Cystoceva
Role
alias
Source
HERB_v2
Preferred
No
Name
Cystoceva
Role
alias
Source
itcmdb_public
Preferred
No
Name
D And C Blue Number 6
Role
alias
Source
TCMBank
Preferred
No
Name
D&C Blue 6
Role
alias
Source
TCMBank
Preferred
No
Name
D&C Blue No. 6
Role
alias
Source
TCMBank
Preferred
No
Name
Diindogen
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diindogen
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 207-586-9
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0627197
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 4372
Role
alias
Source
TCMBank
Preferred
No
Name
I14-10736
Role
alias
Source
TCMBank
Preferred
No
Name
INDIGO
Role
alias
Source
itcmdb_public
Preferred
No
Name
INDIGO
Role
alias
Source
HERB_v2
Preferred
No
Name
Indigo
Role
alias
Source
TCMBank
Preferred
No
Name
Indigo (VAN)
Role
alias
Source
TCMBank
Preferred
No
Name
Indigo (dye)
Role
alias
Source
TCMBank
Preferred
No
Name
Indigo Blue
Role
alias
Source
TCMBank
Preferred
No
Name
Indigo Blue
Role
alias
Source
HERB_v2
Preferred
No
Name
Indigo Blue
Role
alias
Source
itcmdb_public
Preferred
No
Name
Indigo Blue, Indigotin
Role
alias
Source
TCMBank
Preferred
No
Name
Indigo Ciba
Role
alias
Source
itcmdb_public
Preferred
No
Name
Indigo Ciba
Role
alias
Source
HERB_v2
Preferred
No
Name
Indigo Pure BASF
Role
alias
Source
HERB_v2
Preferred
No
Name
Indigo Pure BASF
Role
alias
Source
itcmdb_public
Preferred
No
Name
Indigo,natural
Role
alias
Source
TCMBank
Preferred
No
Name
Indigotin
Role
alias
Source
HERB_v2
Preferred
No
Name
Indigotin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Indigotin
Role
alias
Source
TCMBank
Preferred
No
Name
KB-280044
Role
alias
Source
TCMBank
Preferred
No
Name
Lithosol Deep Blue V
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-5170690249
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001924
Role
alias
Source
TCMBank
Preferred
No
Name
Modr Kypova 1 [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091633-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00163355-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCI-C61392
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 8645
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL56085
Role
alias
Source
TCMBank
Preferred
No
Name
ST5308404
Role
alias
Source
TCMBank
Preferred
No
Name
Vat blue 1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vat blue 1
Role
alias
Source
HERB_v2
Preferred
No
Name
Vulcafix Blue R
Role
alias
Source
HERB_v2
Preferred
No
Name
Vulcafix Blue R
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC03861636
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC100513617
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC137102896
Role
alias
Source
TCMBank
Preferred
No
Name
[(D)(2,2')-Biindoline]-3,3'-dione
Role
alias
Source
TCMBank
Preferred
No
Name
[.DELTA.2,3'-dione
Role
alias
Source
TCMBank
Preferred
No
Name
[.DELTA.2,3'H)-Biindole]-3,3'-dione
Role
alias
Source
TCMBank
Preferred
No
Name
[2,2'-BIINDOLYLIDENE]-3,3'-DIOL
Role
alias
Source
TCMBank
Preferred
No
Name
cis-indigo
Role
alias
Source
TCMBank
Preferred
No
Name
delta(sup 2,2')-Bipseudoindoxyl
Role
alias
Source
TCMBank
Preferred
No
Name
delta2,2'-Bipseudoindoxyl
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.
The IndigoIndigotin大青叶;蓼蓝叶;板蓝根;青黛;木蓝板蓝根;大青叶青黛Isatis indigotica;LIAO LAN YE;BAN LAN GEN;Isatis indigotica;DA QING YE ;MU LANPolygonum tinctoriumIndigo NaturalisIsatis indigoticaIsatis indigotica;Indigoplant Leaf;Indigowoad Root ;Indigo Naturalis;Indigo-coloured Woad Leaf ;Common Bruguiera(2,2'-Biindoline)-3,3'-dione(2E)-2,2'-biindole-3,3'(1H,1'H)-dione(2E)-2-(3-ketoindolin-2-ylidene)pseudoindoxyl(2E)-2-(3-oxo-1H-indol-2-ylidene)-1H-indol-3-one(2E)-2-(3-oxo-2-indolinylidene)-3-indolinone(2E)-2-(3-oxoindolin-2-ylidene)indolin-3-one(2Z)-2-(3-oxo-1H-indol-2-ylidene)-1H-indol-3-one(delta(sup 2,2')-Biindoline)-3,3'-dione(delta2,2'(3H,3'H)-Biindole)-3,3'-dione(delta2,2'-Biindoline)-3,3'-dione(delta2,2'-Biindoline)-3,3'-dione (8CI)11129-41-212000-74-712626-73-21H,1'H-[2,2'-BIINDOLYLIDENE]-3,3'-DIONE2-(1,3-Dihydro-3-oxo-2H-indazol-2-ylidene)-1,2-dihydro-3H-indol-3-one2-(1,3-Dihydro-3-oxo-2H-indol-2-ylidene)-1,2-dihydro-3H-indol-3-one2-(3-Hydroxy-2H-indol-2-ylidene)-2H-indol-3-ol2-(3-oxo-1H-indol-2-ylidene)-1H-indol-3-one2-[(2Z)-3-OXO-1H-INDOL-2-YLIDENE]-1H-INDOL-3-ONE229296_ALDRICH482-89-35-24-08-00503 (Beilstein Handbook Reference)68651-46-793660-98-1AC1NS5IUAC1NUZ44ACon1_002192AI3-09080AKOS015900171BRN 0088275C.l. 73000CCRIS 4379CI 73000CI Pigment Blue 66CI Vat Blue 1CTK2F4078CystocevaD And C Blue Number 6D&C Blue 6D&C Blue No. 6DiindogenEINECS 207-586-9FT-0627197HSDB 4372I14-10736Indigo (VAN)Indigo (dye)Indigo BlueIndigo Blue, IndigotinIndigo CibaIndigo Pure BASFIndigo,naturalKB-280044Lithosol Deep Blue VMCULE-5170690249MEGxp0_001924Modr Kypova 1 [Czech]NCGC00091633-01NCGC00163355-01NCI-C61392NSC 8645SCHEMBL56085ST5308404Vat blue 1Vulcafix Blue RZINC03861636ZINC100513617ZINC137102896[(D)(2,2')-Biindoline]-3,3'-dione[.DELTA.2,3'-dione[.DELTA.2,3'H)-Biindole]-3,3'-dione[2,2'-BIINDOLYLIDENE]-3,3'-DIOLcis-indigodelta(sup 2,2')-Bipseudoindoxyldelta2,2'-Bipseudoindoxyl2.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
12000-74-7482-89-3
Herb
HBIN030105HBIN030107
Npass
NPC166958
Tcmid
1102123662
Tcmsp
MOL001781
Sym Map
SMIT01453SMIT01848SMIT04143SMIT27126
Tcm Id
24757247582475935873588
Pub Chem
10215
Tcmbank
TCMBANKIN004213TCMBANKIN050562TCMBANKIN054688TCMBANKIN058366
Etcm Ingredient
Indigotin
Itcmdb Generated
ITX-INGREDIENT-0D29E61656D3ITX-INGREDIENT-26F67FD2D0D0ITX-INGREDIENT-7B06706ADAB4ITX-INGREDIENT-83A7C9CE3571ITX-INGREDIENT-E037395BC8E6ITX-INGREDIENT-F354A16D23FD
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.92192
Jx
1.80089
Jy
1.85938
Bic
0.58438
Cic
1.39999
Phi
2.09091
Sic
0.67607
Log D
2.106
Sc 0
20
Sc 1
23
Sc 2
34
Type
Other ingredientsQC ingredients
Alog P
2.106
Chi 0
13.6899
Chi 1
9.75402
Chi 2
8.93412
In Ch I
InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17,19H
Mol Wt
262.268
Pmi X
62.739564.44264.6144
Cas Id
482-89-3
Energy
65.5965.7666.47
Sc 3 C
8
Sc 3 P
50
Smiles
C1=CC=C2C(=C1)C(=C(N2)C3=NC4=CC=CC=C4C3=O)Oc1([H])c([H])c(C(=O)\C(=C(\N([H])c(c([H])c([H])c([H])c2[H])c23)/C3=O)\N4[H])c4c([H])c1[H]c1([H])c([H])c(N([H])\C(=C(\N([H])c(c([H])c([H])c([H])c2[H])c23)/C3=O)\C4=O)c4c([H])c1[H]c1([H])c([H])c([H])c(C(=O)\C(=C(\C(=O)c(c([H])c([H])c([H])c2[H])c23)/N3[H])\N4[H])c4c1[H]
Zagreb
114
37 Flag
37
Chi 3 C
1.26256
Chi 3 P
8.33689
Chi V 0
10.4353
Chi V 1
6.31294
Chi V 2
4.74941
C Count
16
Kappa 1
13.6484
Kappa 2
5.32525
Kappa 3
2.2032
Mol Log P
3.190600000000002
N Count
2
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
80.041
Chi 3 Ch
0
Dipole X
-0.000140.019290.40017
Dipole Y
-0.05125-0.693360.00004
Dipole Z
-0.001440.000690.00953
Iac Mean
1.53291
In Ch Ikey
QQILFGKZUJYXGS-UHFFFAOYSA-N
Is Chiral
0
Ob Score
38.1997042
Suppress
01
Tcm Name
大青叶;蓼蓝叶;板蓝根;青黛;木蓝板蓝根;大青叶青黛
Admet Bbb
-0.456
Chi V 3 C
0.51573
Chi V 3 P
3.56684
Es Sum D O
24.735
Es Sum T N
0
E Adj Equ
292.766
E Adj Mag
413.947
Hba Count
2
Hbd Count
2
Iac Total
45.9874
Jurs Rasa
0.717090.720770.72382
Jurs Rncg
0.19018
Jurs Rncs
5.501867.00978
Jurs Rpcg
0.28008
Jurs Rpcs
2.029452.097092.30004
Jurs Rpsa
0.276170.279220.2829
Jurs Sasa
423.22424.108427.076
Jurs Tasa
305.048306.255306.98
Jurs Tpsa
117.129118.173120.821
Num Atoms
20
Num Bonds
23
Num Rings
4
Shadow Xy
73.347173.734474.0367
Shadow Xz
39.3139.429439.6387
Shadow Yz
18.656520.157420.2076
Shadow Nu
4.07274.085314.08864
Tcm Name2
Isatis indigotica;LIAO LAN YE;BAN LAN GEN;Isatis indigotica;DA QING YE ;MU LANPolygonum tinctorium
V Adj Equ
205.926
V Adj Mag
254.084
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/大青叶/structure/indigotin.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/板蓝根/structure/indigo.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/青黛/Polygonum tinctorium/structure/indigo.mol2
Chi V 3 Ch
0
Dipole Mag
0.00070.054770.8006
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
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.9895
Kappa 2 Am
3.8053
Kappa 3 Am
1.45387
Num Hdonors
2
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
14.488
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.678
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.355
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
6.076
Es Sum Sss N
0
Jurs Dpsa 1
-315.422-319.364-321.287
Jurs Dpsa 3
47.483948.309248.9806
Jurs Fnsa 1
0.871860.876140.8773
Jurs Fnsa 2
-1.31723-1.3237-1.32544
Jurs Fnsa 3
-0.0991-0.10219-0.10262
Jurs Fpsa 1
0.122690.123850.12813
Jurs Fpsa 2
0.090620.091470.09464
Jurs Fpsa 3
0.011950.012060.01286
Jurs Pnsa 1
369.765371.292374.182
Jurs Pnsa 2
-558.646-560.953-565.318
Jurs Pnsa 3
-42.0287-43.2485-43.8259
Jurs Ppsa 1
51.928152.894254.3434
Jurs Ppsa 3
5.060645.154695.45519
Jurs Wnsa 1
156.821157.138159.804
Jurs Wnsa 2
-236.926-237.407-241.434
Jurs Wnsa 3
-17.8247-18.3037-18.717
Jurs Wpsa 1
21.97722.589823.0475
Jurs Wpsa 3
2.141762.201442.31359
Num Pi Bonds
0
Tcm Name En
Indigo NaturalisIsatis indigoticaIsatis indigotica;Indigoplant Leaf;Indigowoad Root ;Indigo Naturalis;Indigo-coloured Woad Leaf ;Common Bruguiera
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
60.222
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
0
Es Count Ss O
0
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
4
Num H Donors
2
Admet Alog P98
2.107
Admet Ext Ppb
0.057816
Drug Likeness
0.707
Es Count Aa Ch
8
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
4
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
2
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
20
Organic Count
20
Rad Of Gyration
3.527563.534323.54138
Shadow Xyfrac
0.691570.69670.74484
Shadow Xzfrac
0.831740.833330.83492
Shadow Yzfrac
0.77160.77492
Strain Energy
35.8835.9536.12
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
262.074
Molecular Sasa
430.633
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.895313.905313.9088
Shadow Ylength
7.081747.647687.6655
Shadow Zlength
3.401283.401813.41425
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
2
Isomeric Smiles
C1=CC=C2C(=C1)C(=C(N2)C3=NC4=CC=CC=C4C3=O)O
Molecular Savol
385.537
Molecule Weight
262.267|262.28
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.66002
Admet Solubility
-3.831
Canonical Smiles
C1=CC=C2C(=C1)C(=C(N2)C3=NC4=CC=CC=C4C3=O)O
Herb Alias Names
482-89-3IndigotinIndigo BlueVat blue 1CystocevaDiindogenVulcafix Blue RIndigo Pure BASFIndigo Ciba
Minimized Energy
29.6430.59
Molecular Weight
262.070
Molecular Volume
185.56186.59187.62
Molecular Weight
262.26262.263
Molecule Formula
C16H10N2O2
Num Macro Chains
0
Molecular Formula
C16H10N2O2
Molecular Formula
C16H10N2O2
Molecular Formula
C16H10N2O2
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1848.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
0
Molecular Polar Sasa
100.504
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.272
Admet Ext Hepatotoxic
-1.13113
Admet Unknown Alog P98
0
Molecular Surface Area
232.13
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
4
Molecular Polar Surface Area
58.2
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.233
Admet Ext Ppb Applicability#Md
10.254
Fda Maximum Daily Dose (Fdamdd)
0.931
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.31204
Admet Ext Ppb Applicability#Mdpvalue
0.83179
Molecular Fractional Polar Surface Area
0.25
Admet Ext Hepatotoxic Applicability#Md
8.48272
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.660586
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.712624
Quantitative Estimate Of Drug Likeness（Qed）
0.707