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: 1Meta-analysis: 2Reference: 6Target: 12Links: 32
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30938
- Core Entity Id
- 37571
- Source Entity Count
- 1
- Preferred Name
- Psoralen
- Name En
- Pubchem Id
- 6199
- Smiles Canonical
- C1=CC(=O)OC2=CC3=C(C=CO3)C=C21
- Molecular Formula
- C11H6O3
- Molecular Weight
- 186.1660
- Inchikey
- ZCCUUQDIBDJBTK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H
- Isomeric Smiles
- C1=CC(=O)OC2=CC3=C(C=CO3)C=C21
- Cas Id
- 66-97-7
- Ob Score
- 33.0610
- Mol Logp
- 2.5392
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5060
- Polar Surface Area
- 39.4400
- Molecular Volume
- 129.3100
- Alogp
- 2.2030
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Psoralen
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Psoralen
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Psoralen
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
psoralen
Role
preferred
Source
TCMBank
Preferred
Yes
Name
psoralen
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
010P520
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenoic acid, 3-(6-hydroxy-5-benzofuranyl)-, delta-lactone
Role
alias
Source
TCMBank
Preferred
No
Name
2H-furo[3,2-g]chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-(6-Hydroxy-5-benzofuranyl)-2-propenoic Acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-(6-hydroxy-5-benzofuranyl)-2-propenoic acid delta-lactone
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-1081
Role
alias
Source
TCMBank
Preferred
No
Name
5-19-04-00445 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
5-Benzofuranacrylic acid, 6-hydroxy-, delta-lactone
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-Furanocoumarin
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-Furanocoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Furanocoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Hydroxy-5-benzofuranacrylic acid beta-lactone
Role
alias
Source
TCMBank
Preferred
No
Name
6-hydroxy-5-benzofuranacrylic acid delta-lactone
Role
alias
Source
TCMBank
Preferred
No
Name
6-hydroxy-5-benzofuranacrylic acid gamma-lactone
Role
alias
Source
TCMBank
Preferred
No
Name
66-97-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
66-97-7
Role
alias
Source
HERB_v2
Preferred
No
Name
66-97-7
Role
alias
Source
TCMBank
Preferred
No
Name
7-furo[3,2-g][1]benzopyranone
Role
alias
Source
TCMBank
Preferred
No
Name
7-furo[3,2-g]chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
7H-Furo[3,2-g][1]benzopyran-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7H-Furo[3,2-g][1]benzopyran-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
7H-Furo[3,2-g][1]benzopyran-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7H-Furo[3,2-g][1]benzopyran-7-one, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
7H-Furo[3,2-g]benzopyran-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
7H-Furo[3,2-g]chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7H-Furo[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7H-Furo[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
A-Lactone
Role
alias
Source
TCMBank
Preferred
No
Name
A835599
Role
alias
Source
TCMBank
Preferred
No
Name
AC-7968
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1M09
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_001579
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS038395
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-11687
Role
alias
Source
TCMBank
Preferred
No
Name
AK105376
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS004110987
Role
alias
Source
TCMBank
Preferred
No
Name
AN-8451
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-73223
Role
alias
Source
TCMBank
Preferred
No
Name
API0003973
Role
alias
Source
TCMBank
Preferred
No
Name
AX8034569
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50331544
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K47264279-001-01-4
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0152784
Role
alias
Source
TCMBank
Preferred
No
Name
Bio-0831
Role
alias
Source
TCMBank
Preferred
No
Name
C-07470
Role
alias
Source
TCMBank
Preferred
No
Name
C09305
Role
alias
Source
TCMBank
Preferred
No
Name
CC-34001
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 4343
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:27616
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL164660
Role
alias
Source
TCMBank
Preferred
No
Name
CS-3756
Role
alias
Source
TCMBank
Preferred
No
Name
CTK2F4103
Role
alias
Source
TCMBank
Preferred
No
Name
D00VUI
Role
alias
Source
TCMBank
Preferred
No
Name
D08450
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID00216205
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 200-639-7
Role
alias
Source
TCMBank
Preferred
No
Name
FCH917722
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0603268
Role
alias
Source
TCMBank
Preferred
No
Name
Ficusin
Role
alias
Source
TCMBank
Preferred
No
Name
Ficusin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ficusin
Role
alias
Source
HERB_v2
Preferred
No
Name
Furo[2'.3':7.6]coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
Furo[3,2-g]coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
Furo[4',5':6,7]coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
Furo[4',7]coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
Furocoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
Furocoumarin
Role
alias
Source
TCMBank
Preferred
No
Name
Furocoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2267L05
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 3528
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N0053
Role
alias
Source
TCMBank
Preferred
No
Name
I06-0551
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6
Role
alias
Source
TCMBank
Preferred
No
Name
KB-249864
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000KP0
Role
alias
Source
TCMBank
Preferred
No
Name
KTZ7ZCN2EX
Role
alias
Source
TCMBank
Preferred
No
Name
LS-70690
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-2236160968
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001172
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00010520
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001304059
Role
alias
Source
TCMBank
Preferred
No
Name
Manaderm
Role
alias
Source
TCMBank
Preferred
No
Name
Manaderm (TN)
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-741-377
Role
alias
Source
TCMBank
Preferred
No
Name
N1332
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017351-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017351-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017351-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00142529-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC404562
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_841692
Role
alias
Source
TCMBank
Preferred
No
Name
P-7850
Role
alias
Source
TCMBank
Preferred
No
Name
P2077
Role
alias
Source
TCMBank
Preferred
No
Name
P8399_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
PHYTOALEXIN-CMPD
Role
alias
Source
TCMBank
Preferred
No
Name
Psolaren
Role
alias
Source
TCMBank
Preferred
No
Name
Psoralen
Role
alias
Source
TCMBank
Preferred
No
Name
Psoralen, 97%
Role
alias
Source
TCMBank
Preferred
No
Name
Psoralen, >=99% (HPLC)
Role
alias
Source
TCMBank
Preferred
No
Name
Psoralen, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Psoralene
Role
alias
Source
TCMBank
Preferred
No
Name
Psoralene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Psoralene
Role
alias
Source
HERB_v2
Preferred
No
Name
Psoralene (DCF)
Role
alias
Source
TCMBank
Preferred
No
Name
Psorline-P
Role
alias
Source
itcmdb_public
Preferred
No
Name
Psorline-P
Role
alias
Source
TCMBank
Preferred
No
Name
Psorline-P
Role
alias
Source
HERB_v2
Preferred
No
Name
RTX-010528
Role
alias
Source
TCMBank
Preferred
No
Name
SC-18328
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL17835
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000112587
Role
alias
Source
TCMBank
Preferred
No
Name
ST057250
Role
alias
Source
TCMBank
Preferred
No
Name
ST24045730
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00293
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-KTZ7ZCN2EX
Role
alias
Source
TCMBank
Preferred
No
Name
W1301
Role
alias
Source
TCMBank
Preferred
No
Name
ZB004095
Role
alias
Source
TCMBank
Preferred
No
Name
ZCCUUQDIBDJBTK-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00120283
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC120283
Role
alias
Source
TCMBank
Preferred
No
Name
furano[3,2-g]chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
furo[3,2-g]chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
furo[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
furo[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
pyrano[5,6-f]benzofuran-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
s4737
Role
alias
Source
TCMBank
Preferred
No
Name
北沙蔘;防风
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Glehnia littoralis;Saposhnikovia divaricata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62);1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal;exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.补阴药(17-17);1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yin-tonifying medicinal;wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
北沙参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BEI SHA SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CoastaI GIehnia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
010P5202-Propenoic acid, 3-(6-hydroxy-5-benzofuranyl)-, delta-lactone2H-furo[3,2-g]chromen-2-one3-(6-Hydroxy-5-benzofuranyl)-2-propenoic Acid3-(6-hydroxy-5-benzofuranyl)-2-propenoic acid delta-lactone4CN-10815-19-04-00445 (Beilstein Handbook Reference)5-Benzofuranacrylic acid, 6-hydroxy-, delta-lactone6,7-Furanocoumarin6-Hydroxy-5-benzofuranacrylic acid beta-lactone6-hydroxy-5-benzofuranacrylic acid delta-lactone6-hydroxy-5-benzofuranacrylic acid gamma-lactone66-97-77-furo[3,2-g][1]benzopyranone7-furo[3,2-g]chromenone7H-Furo[3,2-g][1]benzopyran-7-one7H-Furo[3,2-g][1]benzopyran-7-one, 9CI7H-Furo[3,2-g]benzopyran-7-one7H-Furo[3,2-g]chromen-7-oneA-LactoneA835599AC-7968AC1L1M09ACon1_001579AIDS038395AJ-11687AK105376AKOS004110987AN-8451ANW-73223API0003973AX8034569BDBM50331544BRD-K47264279-001-01-4BRN 0152784Bio-0831C-07470C09305CC-34001CCRIS 4343CHEBI:27616CHEMBL164660CS-3756CTK2F4103D00VUID08450DTXSID00216205EINECS 200-639-7FCH917722FT-0603268FicusinFuro[2'.3':7.6]coumarinFuro[3,2-g]coumarinFuro[4',5':6,7]coumarinFuro[4',7]coumarinFurocoumarinHMS2267L05HSDB 3528HY-N0053I06-0551InChI=1/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6KB-249864KS-00000KP0KTZ7ZCN2EXLS-70690MCULE-2236160968MEGxp0_001172MFCD00010520MLS001304059ManadermManaderm (TN)MolPort-001-741-377N1332NCGC00017351-01NCGC00017351-02NCGC00017351-03NCGC00142529-01NSC404562Oprea1_841692P-7850P2077P8399_SIGMAPHYTOALEXIN-CMPDPsolarenPsoralen, 97%Psoralen, >=99% (HPLC)Psoralen, analytical standardPsoralenePsoralene (DCF)Psorline-PRTX-010528SC-18328SCHEMBL17835SMR000112587ST057250ST24045730TNP00293UNII-KTZ7ZCN2EXW1301ZB004095ZCCUUQDIBDJBTK-UHFFFAOYSA-NZINC00120283ZINC120283furano[3,2-g]chromen-2-onefuro[3,2-g]chromen-7-onepyrano[5,6-f]benzofuran-7-ones4737北沙蔘;防风Glehnia littoralis;Saposhnikovia divaricata13.补虚药(60-62);1.解表药(28-28)tonifying and replenishing medicinal;exterior-releasing medicinal4.补阴药(17-17);1.发散风寒药(16-16)yin-tonifying medicinal;wind-cold-dispersing北沙参BEI SHA SHENCoastaI GIehnia
Cross References
Trusted external identifiers retained for this final record.
Cas
66-97-7
Hit
C0335
Herb
HBIN041121
Npass
NPC51146
Tcmid
18072
Tcmsp
MOL001950
Sym Map
SMIT00134
Tcm Id
1110311104111391114011141111421114311207134071340813409134101488149871498814989150121501318610186111861220601
Pub Chem
6199
Tcmbank
TCMBANKIN039519TCMBANKIN052621TCMBANKIN057033
Etcm Ingredient
psoralen
Itcmdb Generated
ITX-INGREDIENT-78A161A47BE4ITX-INGREDIENT-E6B8215E2775ITX-INGREDIENT-79A094332D6C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.23592
Jx
2.23475
Jy
2.34003
Bic
0.71534
Cic
0.57142
Phi
1.37516
Sic
0.84991
Log D
2.203
Sc 0
14
Sc 1
16
Sc 2
23
Type
Blood ingredients,Other ingredients,Metabolic ingredients
Alog P
2.203
Chi 0
9.5436
Chi 1
6.8265
Chi 2
6.36084
In Ch I
InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H
Mol Wt
186.166
Pmi X
31.4856
Cas Id
66-97-7
Energy
39.65
Sc 3 C
5
Sc 3 P
31
Smiles
C1=CC(=O)OC2=CC3=C(C=CO3)C=C21
Zagreb
78
37 Flag
37
Chi 3 C
0.95534
Chi 3 P
5.42953
Chi V 0
7.18884
Chi V 1
4.23959
Chi V 2
3.10289
C Count
11
Kappa 1
9.24218
Kappa 2
3.53875
Kappa 3
1.64828
Mol Log P
2.5392
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
50.464
Chi 3 Ch
0
Dipole X
-1.79209
Dipole Y
1.33911
Dipole Z
-0.00078
Iac Mean
1.406
In Ch Ikey
ZCCUUQDIBDJBTK-UHFFFAOYSA-N
Is Chiral
0
Ob Score
33.06133.061305633.061306
Suppress
0
Tcm Name
北沙蔘;防风
Admet Bbb
-0.087
Chi V 3 C
0.33263
Chi V 3 P
2.19436
Es Sum D O
10.96
Es Sum T N
0
E Adj Equ
173.925
E Adj Mag
254.084
Hba Count
3
Hbd Count
0
Iac Total
28.1201
Jurs Rasa
0.68581
Jurs Rncg
0.32729
Jurs Rncs
8.34629
Jurs Rpcg
0.52726
Jurs Rpcs
5.34859
Jurs Rpsa
0.31418
Jurs Sasa
330.341
Jurs Tasa
226.552
Jurs Tpsa
103.79
Num Atoms
14
Num Bonds
16
Num Rings
3
Shadow Xy
51.2322
Shadow Xz
31.0659
Shadow Yz
16.7755
Shadow Nu
3.30582
Tcm Name2
BEI SHA SHEN
V Adj Equ
125.845
V Adj Mag
160
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/白芷/Angelica dahurica/structure/psoralen.mol2
Reference
2,4,5,286,658
Chi V 3 Ch
0
Dipole Mag
2.23714
Es Sum Aa N
0
Es Sum Aa O
5.203
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
5.023
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.52604
Kappa 2 Am
2.55808
Kappa 3 Am
1.1041
Num Hdonors
0
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.143
Es Sum Aa Nh
0
Es Sum Aaa C
1.734
Es Sum Aas C
1.457
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.154
Es Sum Dss C
-0.345
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
-47.7558
Jurs Dpsa 3
36.5225
Jurs Fnsa 1
0.57228
Jurs Fnsa 2
-0.55496
Jurs Fnsa 3
-0.09014
Jurs Fpsa 1
0.42771
Jurs Fpsa 2
0.23561
Jurs Fpsa 3
0.02042
Jurs Pnsa 1
189.049
Jurs Pnsa 2
-183.324
Jurs Pnsa 3
-29.7762
Jurs Ppsa 1
141.293
Jurs Ppsa 3
6.74627
Jurs Wnsa 1
62.4506
Jurs Wnsa 2
-60.5596
Jurs Wnsa 3
-9.83632
Jurs Wpsa 1
46.6749
Jurs Wpsa 3
2.22857
Num Pi Bonds
0
Tcm Name En
Glehnia littoralis;Saposhnikovia divaricata
Level1 Name
13.补虚药(60-62);1.解表药(28-28)
Level2 Name
4.补阴药(17-17);1.发散风寒药(16-16)
Admet Psa 2 D
38.785
Es Count Aa N
0
Es Count Aa O
1
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
3
Num H Donors
0
Admet Alog P98
2.203
Admet Ext Ppb
-3.87503
Drug Likeness
0.506
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
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
3
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
15
Organic Count
14
Rad Of Gyration
2.60686
Shadow Xyfrac
0.70919
Shadow Xzfrac
0.81286
Shadow Yzfrac
0.76767
Strain Energy
20.43
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
186.032
Molecular Sasa
342.128
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.2402
Shadow Ylength
6.42692
Shadow Zlength
3.4001
Level1 Name En
tonifying and replenishing medicinal;exterior-releasing medicinal
Level2 Name En
yin-tonifying medicinal;wind-cold-dispersing
Admet Bbb Level
2
Isomeric Smiles
C1=CC(=O)OC2=CC3=C(C=CO3)C=C21
Molecular Savol
308.407
Molecule Weight
186.17
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.04085
Admet Solubility
-3.663
Canonical Smiles
C1=CC(=O)OC2=CC3=C(C=CO3)C=C21
Herb Alias Names
66-97-7Ficusin7H-Furo[3,2-g]chromen-7-oneFurocoumarinPsoralene7H-Furo[3,2-g][1]benzopyran-7-onePsorline-Pfuro[3,2-g]chromen-7-one6,7-Furanocoumarin
Minimized Energy
19.22
Molecular Weight
186.030
Molecular Volume
129.31
Molecular Weight
186.16
Molecule Formula
C11H6O3
Num Macro Chains
0
Molecular Formula
C11H6O3
Molecular Formula
C11H6O3
Molecular Formula
C11H6O3
Num Rotatable Bonds
0
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
14
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
66.26
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.022
Admet Ext Hepatotoxic
0.453524
Admet Unknown Alog P98
0
Molecular Surface Area
168.51
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
39.44
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.193
Admet Ext Ppb Applicability#Md
14.0583
Fda Maximum Daily Dose (Fdamdd)
0.791
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.24
Admet Ext Ppb Applicability#Mdpvalue
8e-05
Molecular Fractional Polar Surface Area
0.234
Admet Ext Hepatotoxic Applicability#Md
12.635
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000172
Admet Ext Hepatotoxic Applicability#Mdpvalue
1e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.506