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: 12Ingredient: 1Reference: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19248
- Core Entity Id
- 24574
- Source Entity Count
- 1
- Preferred Name
- Flavone
- Name En
- Pubchem Id
- 10680
- Smiles Canonical
- C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2
- Molecular Formula
- C15H10O2
- Molecular Weight
- 222.2430
- Inchikey
- VHBFFQKBGNRLFZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
- Isomeric Smiles
- C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2
- Cas Id
- 525-82-6
- Ob Score
- 25.8768
- Mol Logp
- 3.4600
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6310
- Polar Surface Area
- 26.3000
- Molecular Volume
- 163.2600
- Alogp
- 3.1360
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Flavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Flavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Flavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
flavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
11091-19-3
Role
alias
Source
TCMBank
Preferred
No
Name
2-PHENYL- GAMMA-BENZOPYRONE
Role
alias
Source
TCMBank
Preferred
No
Name
2-PHENYLCHRONONE
Role
alias
Source
TCMBank
Preferred
No
Name
2-Phenyl-4-benzopyron
Role
alias
Source
TCMBank
Preferred
No
Name
2-Phenyl-4-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
2-Phenyl-4-chromone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Phenyl-4-chromone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Phenyl-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-Phenyl-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Phenyl-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Phenyl-4H-chromen-4-on
Role
alias
Source
TCMBank
Preferred
No
Name
2-Phenyl-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Phenyl-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Phenyl-4H-chromen-4-one #
Role
alias
Source
TCMBank
Preferred
No
Name
2-Phenyl-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-Phenylbenzo[b]pyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-Phenylbenzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-Phenylchrome
Role
alias
Source
TCMBank
Preferred
No
Name
2-Phenylchromone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Phenylchromone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Phenylchromone
Role
alias
Source
TCMBank
Preferred
No
Name
2-phenyl-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-phenyl-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-phenyl-4H-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-phenylchromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-phenylchromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
46370_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
46380_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-phenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
4hki
Role
alias
Source
TCMBank
Preferred
No
Name
5-17-10-00552 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
525-82-6
Role
alias
Source
TCMBank
Preferred
No
Name
525-82-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
525-82-6
Role
alias
Source
HERB_v2
Preferred
No
Name
525F826
Role
alias
Source
TCMBank
Preferred
No
Name
54849-74-0
Role
alias
Source
TCMBank
Preferred
No
Name
66585-04-4
Role
alias
Source
TCMBank
Preferred
No
Name
6CC153EB-39A6-42FC-BE96-C8BF1D585E27
Role
alias
Source
TCMBank
Preferred
No
Name
A-8354
Role
alias
Source
TCMBank
Preferred
No
Name
A829155
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1VPW
Role
alias
Source
TCMBank
Preferred
No
Name
ACM525826
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-20aj2d
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000055
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-051918
Role
alias
Source
TCMBank
Preferred
No
Name
AK324531
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000603572
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-75635
Role
alias
Source
TCMBank
Preferred
No
Name
Asmacoril
Role
alias
Source
itcmdb_public
Preferred
No
Name
Asmacoril
Role
alias
Source
HERB_v2
Preferred
No
Name
Asmacoril
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50028962
Role
alias
Source
TCMBank
Preferred
No
Name
BG01525318
Role
alias
Source
TCMBank
Preferred
No
Name
BIDD:ER0515
Role
alias
Source
TCMBank
Preferred
No
Name
BIF1002
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K86741145-001-01-5
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0157598
Role
alias
Source
TCMBank
Preferred
No
Name
C-12398
Role
alias
Source
TCMBank
Preferred
No
Name
C10043
Role
alias
Source
TCMBank
Preferred
No
Name
C15608
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-525-82-6
Role
alias
Source
TCMBank
Preferred
No
Name
CBiol_000263
Role
alias
Source
TCMBank
Preferred
No
Name
CC-11825
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-214679
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 4288
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:42491
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL275638
Role
alias
Source
TCMBank
Preferred
No
Name
CTK1G8239
Role
alias
Source
TCMBank
Preferred
No
Name
CU-00000000060-1
Role
alias
Source
TCMBank
Preferred
No
Name
Chaste tree berry Extract
Role
alias
Source
TCMBank
Preferred
No
Name
Chromocor
Role
alias
Source
TCMBank
Preferred
No
Name
Chromocor
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chromocor
Role
alias
Source
HERB_v2
Preferred
No
Name
Cromaril
Role
alias
Source
HERB_v2
Preferred
No
Name
Cromaril
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cromaril
Role
alias
Source
TCMBank
Preferred
No
Name
Cromarile
Role
alias
Source
TCMBank
Preferred
No
Name
D08RVN
Role
alias
Source
TCMBank
Preferred
No
Name
D0S0RK
Role
alias
Source
TCMBank
Preferred
No
Name
DB-052142
Role
alias
Source
TCMBank
Preferred
No
Name
DB07776
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_2048
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_22048
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_76467
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID2022048
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 208-383-8
Role
alias
Source
TCMBank
Preferred
No
Name
F-2700
Role
alias
Source
TCMBank
Preferred
No
Name
F0015
Role
alias
Source
TCMBank
Preferred
No
Name
F2003_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
FLAVONE
Role
alias
Source
TCMBank
Preferred
No
Name
FLN
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0603450
Role
alias
Source
TCMBank
Preferred
No
Name
Flavon
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone (VAN)
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone (VAN) (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone, Flavone
Role
alias
Source
TCMBank
Preferred
No
Name
GTPL409
Role
alias
Source
TCMBank
Preferred
No
Name
HMS1446A06
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2269O06
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3604K19
Role
alias
Source
TCMBank
Preferred
No
Name
I14-21772
Role
alias
Source
TCMBank
Preferred
No
Name
ICCB2_000263
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_016673
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10
Role
alias
Source
TCMBank
Preferred
No
Name
KB-174113
Role
alias
Source
TCMBank
Preferred
No
Name
KB-191942
Role
alias
Source
TCMBank
Preferred
No
Name
KB-232056
Role
alias
Source
TCMBank
Preferred
No
Name
KS-000016AQ
Role
alias
Source
TCMBank
Preferred
No
Name
L001213
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12110097
Role
alias
Source
TCMBank
Preferred
No
Name
LS-39844
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-3856134714
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001685
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00006825
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002177804
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002473400
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002638647
Role
alias
Source
TCMBank
Preferred
No
Name
Maybridge3_005286
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-016-955
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090962-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090962-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090962-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090962-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090962-05
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090962-06
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00168837-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00260532-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 19028
Role
alias
Source
TCMBank
Preferred
No
Name
OR1156
Role
alias
Source
TCMBank
Preferred
No
Name
Phenylchromone
Role
alias
Source
TCMBank
Preferred
No
Name
PubChem9849
Role
alias
Source
TCMBank
Preferred
No
Name
S2V45N7G3B
Role
alias
Source
TCMBank
Preferred
No
Name
SBB072435
Role
alias
Source
TCMBank
Preferred
No
Name
SC-65147
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL18879
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000112315
Role
alias
Source
TCMBank
Preferred
No
Name
ST45028199
Role
alias
Source
TCMBank
Preferred
No
Name
ST5308279
Role
alias
Source
TCMBank
Preferred
No
Name
STK164205
Role
alias
Source
TCMBank
Preferred
No
Name
T667
Role
alias
Source
TCMBank
Preferred
No
Name
TR-018648
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_202987
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_400059
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-S2V45N7G3B
Role
alias
Source
TCMBank
Preferred
No
Name
VA10914
Role
alias
Source
TCMBank
Preferred
No
Name
VHBFFQKBGNRLFZ-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
Vitex agnus-castus
Role
alias
Source
TCMBank
Preferred
No
Name
ZB002210
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00057674
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC57674
Role
alias
Source
TCMBank
Preferred
No
Name
ZX-AFC000856
Role
alias
Source
TCMBank
Preferred
No
Name
ZX-AT010673
Role
alias
Source
TCMBank
Preferred
No
Name
bmse000945
Role
alias
Source
TCMBank
Preferred
No
Name
scutellariae barbatae
Role
preferred
Source
TCMBank
Preferred
Yes
Name
黄芩
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Scutellaria baicalensis
Role
TCM_name_en
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
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
血竭
Role
TCM_name
Source
TCMBank
Preferred
No
Name
dragon's blood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.活血疗伤药(9-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating trauma-curing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
无漏子;银粉报春
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU LOU ZI;YIN FEN BAO CHUN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Phoenix Date;Pulverulent Primrose
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
11091-19-32-PHENYL- GAMMA-BENZOPYRONE2-PHENYLCHRONONE2-Phenyl-4-benzopyron2-Phenyl-4-chromone2-Phenyl-4H-1-benzopyran-4-one2-Phenyl-4H-chromen-4-on2-Phenyl-4H-chromen-4-one2-Phenyl-4H-chromen-4-one #2-Phenyl-chromen-4-one2-Phenylbenzo[b]pyran-4-one2-Phenylbenzopyran-4-one2-Phenylchrome2-Phenylchromone2-phenyl-1-benzopyran-4-one2-phenyl-4-chromenone2-phenyl-4H-benzopyran-4-one2-phenylchromen-4-one46370_FLUKA46380_FLUKA4H-1-Benzopyran-4-one, 2-phenyl-4hki5-17-10-00552 (Beilstein Handbook Reference)525-82-6525F82654849-74-066585-04-46CC153EB-39A6-42FC-BE96-C8BF1D585E27A-8354A829155AC1L1VPWACM525826ACMC-20aj2dACon1_000055AIDS-051918AK324531AKOS000603572ANW-75635AsmacorilBDBM50028962BG01525318BIDD:ER0515BIF1002BRD-K86741145-001-01-5BRN 0157598C-12398C10043C15608CAS-525-82-6CBiol_000263CC-11825CCG-214679CCRIS 4288CHEBI:42491CHEMBL275638CTK1G8239CU-00000000060-1Chaste tree berry ExtractChromocorCromarilCromarileD08RVND0S0RKDB-052142DB07776DSSTox_CID_2048DSSTox_GSID_22048DSSTox_RID_76467DTXSID2022048EINECS 208-383-8F-2700F0015F2003_SIALFLNFT-0603450FlavonFlavone (VAN)Flavone (VAN) (8CI)Flavone, FlavoneGTPL409HMS1446A06HMS2269O06HMS3604K19I14-21772ICCB2_000263IDI1_016673InChI=1/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10KB-174113KB-191942KB-232056KS-000016AQL001213LMPK12110097LS-39844MCULE-3856134714MEGxp0_001685MFCD00006825MLS002177804MLS002473400MLS002638647Maybridge3_005286MolPort-001-016-955NCGC00090962-01NCGC00090962-02NCGC00090962-03NCGC00090962-04NCGC00090962-05NCGC00090962-06NCGC00168837-01NCGC00260532-01NSC 19028OR1156PhenylchromonePubChem9849S2V45N7G3BSBB072435SC-65147SCHEMBL18879SMR000112315ST45028199ST5308279STK164205T667TR-018648Tox21_202987Tox21_400059UNII-S2V45N7G3BVA10914VHBFFQKBGNRLFZ-UHFFFAOYSA-NVitex agnus-castusZB002210ZINC00057674ZINC57674ZX-AFC000856ZX-AT010673bmse000945scutellariae barbatae黄芩Scutellaria baicalensis2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal血竭dragon's blood8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal3.活血疗伤药(9-9)blood-activating trauma-curing medicinal无漏子;银粉报春WU LOU ZI;YIN FEN BAO CHUNPhoenix Date;Pulverulent Primrose
Cross References
Trusted external identifiers retained for this final record.
Cas
525-82-6
Hit
C0077
Herb
HBIN026550
Npass
NPC32298
Tcmid
7818
Tcmsp
MOL010245
Sym Map
SMIT00774
Pub Chem
10680
Tcmbank
TCMBANKIN041639TCMBANKIN032163TCMBANKIN057800TCMBANKIN053952
Itcmdb Generated
ITX-INGREDIENT-0F80F3498FEBITX-INGREDIENT-3EA322F241A3ITX-INGREDIENT-6F9560A8198C
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.93395
Jx
2.00677
Jy
2.06616
Bic
0.61703
Cic
1.1535
Phi
2.35034
Sic
0.71779
Log D
3.136
Sc 0
17
Sc 1
19
Sc 2
26
Type
Other ingredients
Alog P
3.136
Chi 0
11.6649
Chi 1
8.34333
Chi 2
7.31524
In Ch I
InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
Mol Wt
222.243
Pmi X
61.9513
Cas Id
525-82-6
Energy
29.58
Sc 3 C
5
Sc 3 P
35
Smiles
C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2
Zagreb
90
37 Flag
37
Chi 3 C
0.87178
Chi 3 P
6.2953
Chi V 0
9.08999
Chi V 1
5.42775
Chi V 2
3.83708
C Count
15
Kappa 1
12.0554
Kappa 2
5.32544
Kappa 3
2.55999
Mol Log P
3.460000000000002
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
67.046
Chi 3 Ch
0
Dipole X
0.33753
Dipole Y
2.65799
Dipole Z
-0.0003
Iac Mean
1.27997
In Ch Ikey
VHBFFQKBGNRLFZ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
25.87676625.8767660825.877
Suppress
0
Tcm Name
黄芩
Admet Bbb
0.4
Chi V 3 C
0.33227
Chi V 3 P
2.69292
Es Sum D O
11.912
Es Sum T N
0
E Adj Equ
214.699
E Adj Mag
296.423
Hba Count
2
Hbd Count
0
Iac Total
34.5593
Jurs Rasa
0.86221
Jurs Rncg
0.28397
Jurs Rncs
2.79924
Jurs Rpcg
0.42099
Jurs Rpcs
3.15208
Jurs Rpsa
0.13778
Jurs Sasa
388.811
Jurs Tasa
335.238
Jurs Tpsa
53.5731
Num Atoms
17
Num Bonds
19
Num Rings
3
Shadow Xy
65.2107
Shadow Xz
35.4262
Shadow Yz
21.1791
Shadow Nu
3.70815
Tcm Name2
WU LOU ZI;YIN FEN BAO CHUN
V Adj Equ
162.275
V Adj Mag
199.421
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/苦蔘/structure/flavone.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
2.67933
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
5.728
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.99555
Kappa 2 Am
3.99735
Kappa 3 Am
1.78929
Num Hdonors
0
Num Chains
2
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
16.901
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.154
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.539
Es Sum Dss C
0.597
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
-283.506
Jurs Dpsa 3
34.6961
Jurs Fnsa 1
0.86458
Jurs Fnsa 2
-0.94044
Jurs Fnsa 3
-0.08035
Jurs Fpsa 1
0.13541
Jurs Fpsa 2
0.06132
Jurs Fpsa 3
0.00888
Jurs Pnsa 1
336.159
Jurs Pnsa 2
-365.653
Jurs Pnsa 3
-31.2409
Jurs Ppsa 1
52.6527
Jurs Ppsa 3
3.4552
Jurs Wnsa 1
130.702
Jurs Wnsa 2
-142.17
Jurs Wnsa 3
-12.1468
Jurs Wpsa 1
20.472
Jurs Wpsa 3
1.34342
Num Pi Bonds
0
Tcm Name En
Scutellaria baicalensis
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
Admet Psa 2 D
26.23
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
1
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
2
Num H Donors
0
Admet Alog P98
3.136
Admet Ext Ppb
5.98794
Drug Likeness
0.631
Es Count Aa Ch
9
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
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
2
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
17
Organic Count
17
Rad Of Gyration
2.96182
Shadow Xyfrac
0.65273
Shadow Xzfrac
0.82638
Shadow Yzfrac
0.78611
Strain Energy
31.21
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
222.068
Molecular Sasa
404.505
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.6081
Shadow Ylength
7.92379
Shadow Zlength
3.40009
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Admet Bbb Level
1
Isomeric Smiles
C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2
Molecular Savol
361.365
Molecule Weight
222.25
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.16413
Admet Solubility
-4.326
Canonical Smiles
C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2
Herb Alias Names
525-82-62-Phenyl-4H-chromen-4-one2-Phenylchromone2-Phenyl-4-chromoneAsmacorilChromocor2-phenylchromen-4-oneCromaril2-Phenyl-4H-1-benzopyran-4-one
Minimized Energy
-1.63
Molecular Volume
163.26
Molecular Weight
222.24
Molecule Formula
C15H10O2
Num Macro Chains
0
Molecular Formula
C15H10O2
Molecular Formula
C15H10O2
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
17
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.72
Admet Ext Hepatotoxic
-0.66706
Admet Unknown Alog P98
0
Molecular Surface Area
212.58
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.122
Admet Ext Ppb Applicability#Md
11.4845
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.0074
Admet Ext Ppb Applicability#Mdpvalue
0.254525
Molecular Fractional Polar Surface Area
0.123
Admet Ext Hepatotoxic Applicability#Md
10.6241
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.115687
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.019107