Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5541
- Core Entity Id
- 9350
- Source Entity Count
- 1
- Preferred Name
- 4-quinazolone
- Name En
- Pubchem Id
- 135408753
- Smiles Canonical
- C1=CC=C2C(=C1)C(=O)NC=N2
- Molecular Formula
- C8H6N2O
- Molecular Weight
- 146.1490
- Inchikey
- QMNUDYFKZYBWQX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)
- Isomeric Smiles
- C1=CC=C2C(=C1)C(=O)NC=N2
- Cas Id
- 491-36-1
- Ob Score
- 39.1440
- Mol Logp
- 0.3422
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5740
- Polar Surface Area
- 41.4600
- Molecular Volume
- 101.8700
- Alogp
- 0.7500
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4,(3H)-Quinazolinone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4 (3H)-quinazolinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4(3h)-quinazolinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4,(3H)-Quinazolinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4,(3h)-quinazolinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-Quinazolone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-Quinazolone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-quinazolinol,8ci
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-quinazolinol,8ci
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-quinazolinol,8ci
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-quinazolone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-quinazolone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
常山; 中国绣球
Role
TCM_name
Source
TCMBank
Preferred
No
Name
青黛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Isatis indigotica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
ZHONG GUO XIU QIU; CHANG SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dichroa febrifuga; Chinese Hydrangea; AntifebriIe Dichroa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Indigo Naturalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
132305-20-5
Role
alias
Source
TCMBank
Preferred
No
Name
134434-33-6
Role
alias
Source
TCMBank
Preferred
No
Name
17227-47-3
Role
alias
Source
TCMBank
Preferred
No
Name
1H-quinazolin-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-dihydroquinazolin4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-hydro-4-quinazolinone
Role
alias
Source
TCMBank
Preferred
No
Name
3-hydroquinazolin-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3H-Quinazolin-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3nuy
Role
alias
Source
TCMBank
Preferred
No
Name
4 hydroxyquinazoline
Role
alias
Source
TCMBank
Preferred
No
Name
4(1H)-Quinazolinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4(1H)-Quinazolinone
Role
alias
Source
TCMBank
Preferred
No
Name
4(1H)-Quinazolinone
Role
alias
Source
HERB_v2
Preferred
No
Name
4(3H)-Quinazolinone
Role
alias
Source
HERB_v2
Preferred
No
Name
4(3H)-Quinazolinone
Role
alias
Source
TCMBank
Preferred
No
Name
4(3H)-Quinazolinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4(3H)-Quinazolinone (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
4(3H)-Quinazolone
Role
alias
Source
TCMBank
Preferred
No
Name
4-HQN
Role
alias
Source
TCMBank
Preferred
No
Name
4-HQN
Role
alias
Source
HERB_v2
Preferred
No
Name
4-HQN
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxyquinazoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxyquinazoline
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxyquinazoline, 98%
Role
alias
Source
TCMBank
Preferred
No
Name
4-Oxo-3,4-dihydroquinazoline
Role
alias
Source
TCMBank
Preferred
No
Name
4-Oxoquinazoline
Role
alias
Source
TCMBank
Preferred
No
Name
4-Quinazolinol
Role
alias
Source
TCMBank
Preferred
No
Name
4-Quinazolinol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Quinazolinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Quinazolinol (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
4-Quinazolinone
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Quinazolinone
Role
alias
Source
TCMBank
Preferred
No
Name
4-Quinazolinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Quinazolone
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Quinazolone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Quinazolone
Role
alias
Source
TCMBank
Preferred
No
Name
491-36-1
Role
alias
Source
HERB_v2
Preferred
No
Name
491-36-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
491-36-1
Role
alias
Source
TCMBank
Preferred
No
Name
491H361
Role
alias
Source
TCMBank
Preferred
No
Name
4H-quinazolin-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
4lm4
Role
alias
Source
TCMBank
Preferred
No
Name
4pnn
Role
alias
Source
TCMBank
Preferred
No
Name
51986-EP2277867A2
Role
alias
Source
TCMBank
Preferred
No
Name
51986-EP2280003A2
Role
alias
Source
TCMBank
Preferred
No
Name
51986-EP2308844A2
Role
alias
Source
TCMBank
Preferred
No
Name
51986-EP2308845A2
Role
alias
Source
TCMBank
Preferred
No
Name
51986-EP2308846A2
Role
alias
Source
TCMBank
Preferred
No
Name
5960AA
Role
alias
Source
TCMBank
Preferred
No
Name
84JOT4EY5X
Role
alias
Source
TCMBank
Preferred
No
Name
AB0013605
Role
alias
Source
TCMBank
Preferred
No
Name
AB00572679-10
Role
alias
Source
TCMBank
Preferred
No
Name
AB0066406
Role
alias
Source
TCMBank
Preferred
No
Name
AB1001129
Role
alias
Source
TCMBank
Preferred
No
Name
AC-2419
Role
alias
Source
TCMBank
Preferred
No
Name
AC-907/34125008
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1YED
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6GPL
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-1AFF0
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-1CAJ2
Role
alias
Source
TCMBank
Preferred
No
Name
ACN-S003374
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-70211
Role
alias
Source
TCMBank
Preferred
No
Name
AK-27831
Role
alias
Source
TCMBank
Preferred
No
Name
AK-95542
Role
alias
Source
TCMBank
Preferred
No
Name
AK440314
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000120375
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS002667326
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS005144631
Role
alias
Source
TCMBank
Preferred
No
Name
ALBB-012761
Role
alias
Source
TCMBank
Preferred
No
Name
AM20040556
Role
alias
Source
TCMBank
Preferred
No
Name
AN-2442
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-30728
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-66803
Role
alias
Source
TCMBank
Preferred
No
Name
BB 0242096
Role
alias
Source
TCMBank
Preferred
No
Name
BBL000422
Role
alias
Source
TCMBank
Preferred
No
Name
BB_SC-6343
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM27504
Role
alias
Source
TCMBank
Preferred
No
Name
BG00902093
Role
alias
Source
TCMBank
Preferred
No
Name
BG01498702
Role
alias
Source
TCMBank
Preferred
No
Name
BR-27831
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K91758890-001-03-5
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-491-36-1
Role
alias
Source
TCMBank
Preferred
No
Name
CC65A28C-4F60-4D22-81DC-326D7F32EEE0
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 6801
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:113558
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL266540
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-15805
Role
alias
Source
TCMBank
Preferred
No
Name
CS-W019586
Role
alias
Source
TCMBank
Preferred
No
Name
CTK0H0048
Role
alias
Source
TCMBank
Preferred
No
Name
CTK1D7206
Role
alias
Source
TCMBank
Preferred
No
Name
DB-026878
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_29372
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_49412
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_83487
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID8049412
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-735-8
Role
alias
Source
TCMBank
Preferred
No
Name
EU-0000466
Role
alias
Source
TCMBank
Preferred
No
Name
F0914-0242
Role
alias
Source
TCMBank
Preferred
No
Name
FR-0855
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0083527
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0618749
Role
alias
Source
TCMBank
Preferred
No
Name
GEO-01561
Role
alias
Source
TCMBank
Preferred
No
Name
H2739
Role
alias
Source
TCMBank
Preferred
No
Name
H57807_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
HMS1768L21
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2267F20
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3268P19
Role
alias
Source
TCMBank
Preferred
No
Name
I08-0121
Role
alias
Source
TCMBank
Preferred
No
Name
I302
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)
Role
alias
Source
TCMBank
Preferred
No
Name
JPZ
Role
alias
Source
TCMBank
Preferred
No
Name
KB-194921
Role
alias
Source
TCMBank
Preferred
No
Name
KB-39235
Role
alias
Source
TCMBank
Preferred
No
Name
KS-000004DY
Role
alias
Source
TCMBank
Preferred
No
Name
KSC-321-063
Role
alias
Source
TCMBank
Preferred
No
Name
KSC237E0N
Role
alias
Source
TCMBank
Preferred
No
Name
KUC112576N
Role
alias
Source
TCMBank
Preferred
No
Name
LS-140279
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-7060458724
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00511302
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000551010
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-146-098
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-437-091
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-008-427-946
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00092327-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00092327-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00185015-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00260466-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC5863
Role
alias
Source
TCMBank
Preferred
No
Name
QMNUDYFKZYBWQX-UHFFFAOYSA-
Role
alias
Source
TCMBank
Preferred
No
Name
QMNUDYFKZYBWQX-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
QUINAZOLONE, 4-
Role
alias
Source
TCMBank
Preferred
No
Name
Quinazolin-4(1H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
Quinazolin-4-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Quinazolin-4-ol
Role
alias
Source
TCMBank
Preferred
No
Name
Quinazolin-4-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quinazoline, 4-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
RP20975
Role
alias
Source
TCMBank
Preferred
No
Name
RTC-061868
Role
alias
Source
TCMBank
Preferred
No
Name
SBB005858
Role
alias
Source
TCMBank
Preferred
No
Name
SC-27191
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL10418
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000112527
Role
alias
Source
TCMBank
Preferred
No
Name
ST45024484
Role
alias
Source
TCMBank
Preferred
No
Name
ST5055545
Role
alias
Source
TCMBank
Preferred
No
Name
STK900177
Role
alias
Source
TCMBank
Preferred
No
Name
STL412452
Role
alias
Source
TCMBank
Preferred
No
Name
STR01100
Role
alias
Source
TCMBank
Preferred
No
Name
SY001011
Role
alias
Source
TCMBank
Preferred
No
Name
TC-061868
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_202920
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-84JOT4EY5X
Role
alias
Source
TCMBank
Preferred
No
Name
UPCMLD-DP009
Role
alias
Source
TCMBank
Preferred
No
Name
UPCMLD-DP009:001
Role
alias
Source
TCMBank
Preferred
No
Name
W-200389
Role
alias
Source
TCMBank
Preferred
No
Name
Z56862715
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00048676
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC17970819
Role
alias
Source
TCMBank
Preferred
No
Name
quinazolidin-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
quinazolin-4(3H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
quinazolin-4(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
quinazolin-4(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
quinazolin-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
quinazoline-4(3H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
quinazoline-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
19.涌吐药(3-3)
Role
level1_name
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
emetic medicinal
Role
level1_name_en
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.
4,(3H)-Quinazolinone4 (3H)-quinazolinone4(3h)-quinazolinone4-quinazolinol,8ci常山; 中国绣球青黛Isatis indigoticaZHONG GUO XIU QIU; CHANG SHANDichroa febrifuga; Chinese Hydrangea; AntifebriIe DichroaIndigo Naturalis132305-20-5134434-33-617227-47-31H-quinazolin-4-one3,4-dihydroquinazolin4-one3-hydro-4-quinazolinone3-hydroquinazolin-4-one3H-Quinazolin-4-one3nuy4 hydroxyquinazoline4(1H)-Quinazolinone4(3H)-Quinazolinone (9CI)4(3H)-Quinazolone4-HQN4-Hydroxyquinazoline4-Hydroxyquinazoline, 98%4-Oxo-3,4-dihydroquinazoline4-Oxoquinazoline4-Quinazolinol4-Quinazolinol (9CI)4-Quinazolinone491-36-1491H3614H-quinazolin-4-one4lm44pnn51986-EP2277867A251986-EP2280003A251986-EP2308844A251986-EP2308845A251986-EP2308846A25960AA84JOT4EY5XAB0013605AB00572679-10AB0066406AB1001129AC-2419AC-907/34125008AC1L1YEDAC1Q6GPLACMC-1AFF0ACMC-1CAJ2ACN-S003374AJ-70211AK-27831AK-95542AK440314AKOS000120375AKOS002667326AKOS005144631ALBB-012761AM20040556AN-2442ANW-30728ANW-66803BB 0242096BBL000422BB_SC-6343BDBM27504BG00902093BG01498702BR-27831BRD-K91758890-001-03-5CAS-491-36-1CC65A28C-4F60-4D22-81DC-326D7F32EEE0CCRIS 6801CHEBI:113558CHEMBL266540CJ-15805CS-W019586CTK0H0048CTK1D7206DB-026878DSSTox_CID_29372DSSTox_GSID_49412DSSTox_RID_83487DTXSID8049412EINECS 207-735-8EU-0000466F0914-0242FR-0855FT-0083527FT-0618749GEO-01561H2739H57807_ALDRICHHMS1768L21HMS2267F20HMS3268P19I08-0121I302InChI=1/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)JPZKB-194921KB-39235KS-000004DYKSC-321-063KSC237E0NKUC112576NLS-140279MCULE-7060458724MFCD00511302MLS000551010MolPort-000-146-098MolPort-000-437-091MolPort-008-427-946NCGC00092327-01NCGC00092327-03NCGC00185015-01NCGC00260466-01NSC5863QMNUDYFKZYBWQX-UHFFFAOYSA-QMNUDYFKZYBWQX-UHFFFAOYSA-NQUINAZOLONE, 4-Quinazolin-4(1H)-oneQuinazolin-4-olQuinazoline, 4-hydroxy-RP20975RTC-061868SBB005858SC-27191SCHEMBL10418SMR000112527ST45024484ST5055545STK900177STL412452STR01100SY001011TC-061868Tox21_202920UNII-84JOT4EY5XUPCMLD-DP009UPCMLD-DP009:001W-200389Z56862715ZINC00048676ZINC17970819quinazolidin-4-onequinazolin-4(3H)-onequinazolin-4-onequinazoline-4(3H)-onequinazoline-4-one19.涌吐药(3-3)2.清热药(64-64)emetic medicinalheat-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
491-36-1
Hit
C0357
Herb
HBIN009904HBIN009905HBIN010832HBIN010834
Npass
NPC164664
Tcmid
18405
Tcmsp
MOL001764MOL011334
Sym Map
SMIT04129SMIT12254SMIT17406
Tcm Id
209517750
Pub Chem
135408753149064765
Tcmbank
TCMBANKIN001570TCMBANKIN021007TCMBANKIN032741TCMBANKIN054098TCMBANKIN058391
Itcmdb Generated
ITX-INGREDIENT-1ED7CFBD4BF0ITX-INGREDIENT-2AB8CC28D7D6
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.09579
Jx
2.55229
Jy
2.65471
Bic
0.75738
Cic
0.36363
Phi
1.21682
Sic
0.89488
Log D
0.75
Sc 0
11
Sc 1
12
Sc 2
16
Type
Other ingredients
Alog P
0.75
Chi 0
7.68179
Chi 1
5.37701
Chi 2
4.61657
In Ch I
InChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)InChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)/p+1
Mol Wt
146.149147.157
Pmi X
36.0275
Cas Id
491-36-1
Energy
15.615.61
Sc 3 C
3
Sc 3 P
21
Smiles
C1=CC=C2C(=C1)C(=O)NC=N2N1=C([H])N([H])C(=O)c2c1c([H])c([H])c([H])c2[H]c1([H])c([H])c(C(=O)N([H])C([H])=N2)c2c([H])c1[H]
Zagreb
56
37 Flag
37
Chi 3 C
0.53845
Chi 3 P
3.93315
Chi V 0
5.74221
Chi V 1
3.30195
Chi V 2
2.2488
C Count
8
Kappa 1
7.63888
Kappa 2
3.16406
Kappa 3
1.45124
Mol Log P
0.34219999999999970.9230999999999996
N Count
2
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
40.805
Chi 3 Ch
0
Dipole X
-0.520590.06342
Dipole Y
-0.22735-0.56448
Dipole Z
-0.00010.00014
Iac Mean
1.64571
In Ch Ikey
QMNUDYFKZYBWQX-UHFFFAOYSA-NQMNUDYFKZYBWQX-UHFFFAOYSA-O
Is Chiral
0
Ob Score
39.14439.14443239.14443239
Suppress
01
Tcm Name
常山; 中国绣球青黛
Admet Bbb
-0.578
Chi V 3 C
0.18774
Chi V 3 P
1.54795
Es Sum D O
11.083
Es Sum T N
0
E Adj Equ
110.045
E Adj Mag
160
Hba Count
2
Hbd Count
1
Iac Total
27.9771
Jurs Rasa
0.651070.6526
Jurs Rncg
0.27517
Jurs Rncs
6.259216.3194
Jurs Rpcg
0.52366
Jurs Rpcs
4.806174.93265
Jurs Rpsa
0.347390.34892
Jurs Sasa
281.934283.124
Jurs Tasa
183.56184.768
Jurs Tpsa
98.35698.3744
Num Atoms
11
Num Bonds
12
Num Rings
2
Shadow Xy
41.514941.516
Shadow Xz
22.194322.1946
Shadow Yz
17.911717.912
Shadow Nu
2.427092.42711
Tcm Name2
Isatis indigoticaZHONG GUO XIU QIU; CHANG SHAN
V Adj Equ
86.9518
V Adj Mag
110.039
Mol2 Path
/TCM_database/19.涌吐药(3-3)/常山/structure/4-Quinazolone.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/青黛/Isatis indigotica/structure/4 (3H)-quinazolinone.mol2
Chi V 3 Ch
0
Dipole Mag
0.568030.56805
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
3.986
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.09493
Kappa 2 Am
2.1961
Kappa 3 Am
0.90221
Num Hdonors
1
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.235
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.367
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.407
Es Sum Dss C
-0.088
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.507
Es Sum Sss N
0
Jurs Dpsa 1
-152.699-152.959
Jurs Dpsa 3
37.119937.1923
Jurs Fnsa 1
0.769660.77126
Jurs Fnsa 2
-0.76069-0.76227
Jurs Fnsa 3
-0.10669-0.10697
Jurs Fpsa 1
0.228730.23033
Jurs Fpsa 2
0.109220.10998
Jurs Fpsa 3
0.024670.0247
Jurs Pnsa 1
217.447217.911
Jurs Pnsa 2
-214.908-215.367
Jurs Pnsa 3
-30.1558-30.205
Jurs Ppsa 1
64.487565.2121
Jurs Ppsa 3
6.964166.98725
Jurs Wnsa 1
61.305761.6959
Jurs Wnsa 2
-60.59-60.9756
Jurs Wnsa 3
-8.50195-8.55176
Jurs Wpsa 1
18.181218.4631
Jurs Wpsa 3
1.963431.97825
Num Pi Bonds
0
Tcm Name En
Dichroa febrifuga; Chinese Hydrangea; AntifebriIe DichroaIndigo Naturalis
Level1 Name
19.涌吐药(3-3)2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
41.434
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
1
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
3
Num H Donors
1
Admet Alog P98
0.75
Admet Ext Ppb
-2.74307
Drug Likeness
0.5740.6
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
1
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
12
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
11
Organic Count
11
Rad Of Gyration
1.807691.80772
Shadow Xyfrac
0.73061
Shadow Xzfrac
0.791
Shadow Yzfrac
0.76507
Strain Energy
16.6816.69
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
146.048
Molecular Sasa
315.178
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.252298.25236
Shadow Ylength
6.885616.88572
Shadow Zlength
3.400063.40007
Level1 Name En
emetic medicinalheat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC=C2C(=C1)C(=O)NC=N2C1=CC=C2C(=C1)C(=O)NC=[NH+]2
Molecular Savol
281.933
Molecule Weight
146.16
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.48944
Admet Solubility
-1.699
Canonical Smiles
C1=CC=C2C(=C1)C(=O)NC=N2C1=CC=C2C(=C1)C(=O)NC=[NH+]2
Minimized Energy
-1.08
Molecular Volume
101.87103.58
Molecular Weight
146.146146.15146.15 g/mol
Num Macro Chains
0
Molecular Formula
C8H6N2O
Molecular Formula
C8H6N2OC8H7N2O+
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
11
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
4129.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
67.7683
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.757
Admet Ext Hepatotoxic
-0.026951
Admet Unknown Alog P98
0
Molecular Surface Area
143.33
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
41.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.215
Admet Ext Ppb Applicability#Md
11.933
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.362
Admet Ext Ppb Applicability#Mdpvalue
0.109619
Molecular Fractional Polar Surface Area
0.289
Admet Ext Hepatotoxic Applicability#Md
8.9809
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.067115
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.466648