Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 11Ingredient: 1Target: 14Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6464
- Core Entity Id
- 10362
- Source Entity Count
- 1
- Preferred Name
- Oxypeucedanin
- Name En
- Pubchem Id
- 160544
- Smiles Canonical
- CC1(C(O1)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C
- Molecular Formula
- C16H14O5
- Molecular Weight
- 286.2830
- Inchikey
- CTJZWFCPUDPLME-NSHDSACASA-N
- Inchi
- InChI=1S/C16H14O5/c1-16(2)11(21-16)8-19-15-13-10(5-6-18-13)7-9-3-4-12(17)20-14(9)15/h3-7,11H,8H2,1-2H3/t11-/m0/s1
- Isomeric Smiles
- CC1(C(O1)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C
- Cas Id
- 737-52-0
- Ob Score
- 24.9010
- Mol Logp
- 2.0754
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4840
- Polar Surface Area
- 61.2000
- Molecular Volume
- 221.9200
- Alogp
- 2.4850
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-Oxypeucedanin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5-[[(2S)-3,3-Dimethyloxiran-2-Yl]Methoxy]-3,7-Dihydropyrano[3,2-F]Benzofuran-2-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-oxypeucedanin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(- )-Oxypeucedanin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(- )-oxypeucedanin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-oxypeucedanin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(S)-(−)-Oxypeucedanin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(s)-(-)-oxypeucedanin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(s)-(?)-oxypeucedanin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-[[(2S)-3,3-Dimethyloxiran-2-Yl]Methoxy]-3,7-Dihydropyrano[3,2-F]Benzofuran-2-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-3,7-dihydropyrano[3,2-f]benzofuran-2-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-3,7-dihydropyrano[3,2-f]benzofuran-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-[[(2s)-3,3-dimethyloxiran-2-yl]methoxy]-3,7-dihydropyrano[3,2-f]benzofuran-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-[[(2s)-3,3-dimethyloxiran-2-yl]methoxy]-3,7-dihydropyrano[3,2-f]benzofuran-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
oxypeucedanin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
圆当归
Role
TCM_name
Source
TCMBank
Preferred
No
Name
圆当归;白芷;爪哇前胡;栓翅芹
Role
TCM_name
Source
TCMBank
Preferred
No
Name
白芷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUAN DANG GUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
YUAN DANG GUI;BAI ZHI;ZHAO ZE QIAN HU;SHUAN CHI QIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
AngeIica;Dahurian AngeIica;Marsh Parsley ;Common Prangos
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Angelica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Angelica dahurica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Oxypeucedanin
Role
alias
Source
TCMBank
Preferred
No
Name
(+)-Oxypeucedanin
Role
alias
Source
SymMap_v2
Preferred
No
Name
(-)-Oxypeucedanin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-Oxypeucedanin
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-Oxypeucedanin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(RS)-Oxypeucedanin
Role
alias
Source
HERB_v2
Preferred
No
Name
(RS)-Oxypeucedanin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-(-)-Oxypeucedanin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-(-)-Oxypeucedanin
Role
alias
Source
HERB_v2
Preferred
No
Name
(s)-(-)-oxypeucedanin
Role
alias
Source
TCMBank
Preferred
No
Name
26091-73-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
26091-73-6
Role
alias
Source
HERB_v2
Preferred
No
Name
3173-02-2
Role
alias
Source
HERB_v2
Preferred
No
Name
3173-02-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(((2S)-3,3-DIMETHYL-2-OXIRANYL)METHOXY)-7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(((2S)-3,3-DIMETHYL-2-OXIRANYL)METHOXY)-7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
4-((3,3-Dimethyloxiran-2-yl)methoxy)-7H-furo[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-((3,3-Dimethyloxiran-2-yl)methoxy)-7H-furo[3,2-g]chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(3,3-dimethyloxiran-2-yl)methoxy]furo[3,2-g]chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(3,3-dimethyloxiran-2-yl)methoxy]furo[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Epoxyisopentenyloxypsoralene
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Epoxyisopentenyloxypsoralene
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[[(2S)-3,3-dimethyl-2-oxiranyl]methoxy]-3,7-dihydropyrano[3,2-f]benzofuran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-3,7-dihydropyrano[3,2-f][1]benzoxol-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
737-52-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
737-52-0
Role
alias
Source
HERB_v2
Preferred
No
Name
7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, 4-((3,3-DIMETHYL-2-OXIRANYL)METHOXY)-
Role
alias
Source
HERB_v2
Preferred
No
Name
7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, 4-((3,3-DIMETHYL-2-OXIRANYL)METHOXY)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7H-Furo(3,2-g)(1)benzopyran-7-one, 4-((3,3-dimethyloxiranyl)methoxy)-, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
7H-Furo(3,2-g)(1)benzopyran-7-one, 4-((3,3-dimethyloxiranyl)methoxy)-, (R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
AL8MV76MSB
Role
alias
Source
itcmdb_public
Preferred
No
Name
AL8MV76MSB
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50335596
Role
alias
Source
SymMap_v2
Preferred
No
Name
BDBM50335596
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 5725
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 5725
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69830
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69830
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:70473
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:70473
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1651087
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL1651087
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 8480
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 8480
Role
alias
Source
HERB_v2
Preferred
No
Name
OXYPEUCEDANIN, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
OXYPEUCEDANIN, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxypeucadanin
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxypeucadanin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxypeucedanin
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxypeucedanin, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxypeucedanin, (R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Prangolarlin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Prangolarlin
Role
alias
Source
HERB_v2
Preferred
No
Name
S1Y67F37PI
Role
alias
Source
itcmdb_public
Preferred
No
Name
S1Y67F37PI
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-YMX5YR54P9
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-YMX5YR54P9
Role
alias
Source
itcmdb_public
Preferred
No
Name
YMX5YR54P9
Role
alias
Source
itcmdb_public
Preferred
No
Name
YMX5YR54P9
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC225574
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC225574
Role
alias
Source
SymMap_v2
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Oxypeucedanin5-[[(2S)-3,3-Dimethyloxiran-2-Yl]Methoxy]-3,7-Dihydropyrano[3,2-F]Benzofuran-2-One(- )-Oxypeucedanin(-)-oxypeucedanin(S)-(−)-Oxypeucedanin(s)-(-)-oxypeucedanin(s)-(?)-oxypeucedanin圆当归圆当归;白芷;爪哇前胡;栓翅芹白芷YUAN DANG GUIYUAN DANG GUI;BAI ZHI;ZHAO ZE QIAN HU;SHUAN CHI QINAngeIica;Dahurian AngeIica;Marsh Parsley ;Common PrangosAngelicaAngelica dahurica(R)-Oxypeucedanin(RS)-Oxypeucedanin26091-73-63173-02-24-(((2S)-3,3-DIMETHYL-2-OXIRANYL)METHOXY)-7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE4-((3,3-Dimethyloxiran-2-yl)methoxy)-7H-furo[3,2-g]chromen-7-one4-[(3,3-dimethyloxiran-2-yl)methoxy]furo[3,2-g]chromen-7-one4-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one5-Epoxyisopentenyloxypsoralene5-[[(2S)-3,3-dimethyl-2-oxiranyl]methoxy]-3,7-dihydropyrano[3,2-f]benzofuran-2-one5-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-3,7-dihydropyrano[3,2-f][1]benzoxol-2-one737-52-07H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, 4-((3,3-DIMETHYL-2-OXIRANYL)METHOXY)-7H-Furo(3,2-g)(1)benzopyran-7-one, 4-((3,3-dimethyloxiranyl)methoxy)-, (R)-AL8MV76MSBBDBM50335596CCRIS 5725CHEBI:69830CHEBI:70473CHEMBL1651087HSDB 8480OXYPEUCEDANIN, (S)-OxypeucadaninOxypeucedanin, (R)-PrangolarlinS1Y67F37PIUNII-YMX5YR54P9YMX5YR54P9ZINC2255741.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing
Cross References
Trusted external identifiers retained for this final record.
Cas
737-52-0
Herb
HBIN010987HBIN038494HBIN038495HBIN038496HBIN044417HBIN044418
Npass
NPC131725NPC185905NPC250769NPC278010
Tcmid
16445164462418538133
Tcmsp
MOL005790MOL005791
Sym Map
SMIT00618SMIT07500SMIT17064SMIT19649
Tcm Id
1116311164111651116611167111681116911170111711117213430134311343213433134341343514631146321578615787157881623216233184718635205132051420515205162051720518205192052099449945
Pub Chem
16054417897247215473330653316971928465
Tcmbank
TCMBANKIN015044TCMBANKIN020056TCMBANKIN020497TCMBANKIN036699TCMBANKIN043342TCMBANKIN056852TCMBANKIN059477TCMBANKIN059478
Etcm Ingredient
(+)-Oxypeucedanin5-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-3,7-dihydropyrano[3,2-f]benzofuran-2-oneoxypeucedanin
Itcmdb Generated
ITX-INGREDIENT-0260F4A86A8AITX-INGREDIENT-129D1D510D02ITX-INGREDIENT-3DE48FA22772ITX-INGREDIENT-85F068650DCBITX-INGREDIENT-9D03C696B666ITX-INGREDIENT-9E0B6F644241ITX-INGREDIENT-AED5B091D135
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.1066
Jx
1.66608
Jy
1.76711
Bic
0.82891
Cic
0.28571
Phi
2.59634
Sic
0.93495
Log D
2.485
Sc 0
21
Sc 1
24
Sc 2
37
Type
Other ingredients
Alog P
2.485
Chi 0
14.6125
Chi 1
10.0436
Chi 2
10.0635
In Ch I
InChI=1S/C16H14O5/c1-16(2)11(21-16)8-19-15-13-10(5-6-18-13)7-9-3-4-12(17)20-14(9)15/h3-7,11H,8H2,1-2H3/t11-/m0/s1InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3/t13-/m0/s1InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3/t13-/m1/s1InChI=1S/C16H16O5/c1-16(2)14(21-16)8-19-11-3-4-18-13-7-12-9(5-10(11)13)6-15(17)20-12/h3,5,7,14H,4,6,8H2,1-2H3/t14-/m0/s1
Mol Wt
286.283288.299
Pmi X
216.302221.966
Cas Id
737-52-0
Energy
101.5698.56
Sc 3 C
11
Sc 3 P
48
Smiles
CC1(C(O1)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)CCC1(C(O1)COC2=CCOC3=CC4=C(CC(=O)O4)C=C23)Cc12c(oc([H])c1[H])c([H])c3c(C([H])=C([H])C(=O)O3)c2OC([H])([H])[C@@]4([H])OC4(C([H])([H])[H])C([H])([H])[H]c12c(oc([H])c1[H])c([H])c3c(C([H])=C([H])C(=O)O3)c2OC([H])([H])[C@]4([H])C(C([H])([H])[H])(C([H])([H])[H])O4
Zagreb
122
37 Flag
37
Chi 3 C
2.22507
Chi 3 P
8.08855
Chi V 0
11.7125
Chi V 1
6.79179
Chi V 2
5.72529
C Count
16
Kappa 1
14.5833
Kappa 2
5.27392
Kappa 3
2.8125
Mol Log P
2.07543.095400000000001
N Count
0
O Count
5
P Count
0
Sc 3 Ch
1
S Count
0
Version
v1,v2v2
Alog P Mr
74.728
Chi 3 Ch
0.20412
Dipole X
0.722281.10427
Dipole Y
1.412872.99467
Dipole Z
-1.337040.41752
Iac Mean
1.44606
In Ch Ikey
CTJZWFCPUDPLME-NSHDSACASA-NKUEXEFAECRHRKN-AWEZNQCLSA-NQTAGQHZOLRFCBU-CYBMUJFWSA-NQTAGQHZOLRFCBU-UHFFFAOYSA-NQTAGQHZOLRFCBU-ZDUSSCGKSA-N
Is Chiral
0
Ob Score
24.90124.90118424.901184158.1159245328.1159258.116
Suppress
0
Tcm Name
分叉当归圆当归圆当归;白芷;爪哇前胡;栓翅芹白芷
Admet Bbb
-0.282
Chi V 3 C
1.17316
Chi V 3 P
3.73406
Es Sum D O
11.372
Es Sum T N
0
E Adj Equ
318.662
E Adj Mag
459.5
Hba Count
5
Hbd Count
0
Iac Total
50.6123
Jurs Rasa
0.699450.69999
Jurs Rncg
0.21486
Jurs Rncs
6.077776.9526
Jurs Rpcg
0.29138
Jurs Rpcs
2.81511
Jurs Rpsa
0.30.30054
Jurs Sasa
466.494470.651
Jurs Tasa
326.543329.2
Jurs Tpsa
139.951141.451
Num Atoms
21
Num Bonds
24
Num Rings
4
Shadow Xy
77.708978.9303
Shadow Xz
40.544543.028
Shadow Yz
36.37336.6423
Shadow Nu
2.337142.56561
Tcm Name2
FEN CHA DANG GUIYUAN DANG GUIYUAN DANG GUI;BAI ZHI;ZHAO ZE QIAN HU;SHUAN CHI QIN
V Adj Equ
218.92
V Adj Mag
268.078
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/白芷/Angelica dahurica/structure/oxypeucedanin.mol2/TCM_database/2003_3d_all/6549.mol2/TCM_database/2007_3d_all/16456.mol2/TCM_database/2007_3d_all/16457.mol2
Reference
4, 65844544658
Chi V 3 Ch
0.11785
Dipole Mag
1.841183.35818
Es Sum Aa N
0
Es Sum Aa O
5.396
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
16.688
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7653
Kappa 2 Am
4.27119
Kappa 3 Am
2.19264
Num Hdonors
0
Num Chains
4
Num Rings3
1
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
5.135
Es Sum Aa Nh
0
Es Sum Aaa C
1.484
Es Sum Aas C
1.865
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.097
Es Sum Dss C
-0.398
Es Sum S Ch3
4.048
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-111.934-116.091
Jurs Dpsa 3
55.266356.0574
Jurs Fnsa 1
0.619970.62332
Jurs Fnsa 2
-1.05062-1.05631
Jurs Fnsa 3
-0.09549-0.0961
Jurs Fpsa 1
0.376670.38002
Jurs Fpsa 2
0.375460.3788
Jurs Fpsa 3
0.022980.02301
Jurs Pnsa 1
289.214293.371
Jurs Pnsa 2
-490.105-497.149
Jurs Pnsa 3
-44.5422-45.2265
Jurs Ppsa 1
177.28
Jurs Ppsa 3
10.724110.8309
Jurs Wnsa 1
134.917138.075
Jurs Wnsa 2
-228.631-233.984
Jurs Wnsa 3
-20.7787-21.2859
Jurs Wpsa 1
82.700283.4371
Jurs Wpsa 3
5.002735.09756
Num Pi Bonds
0
Tcm Name En
AngeIica;Dahurian AngeIica;Marsh Parsley ;Common PrangosAngelicaAngelica dahuricaFurcate Angelica*
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
56.645
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.449
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.074
Es Sum Sss Nh
0
Es Sum Ssss C
-0.133
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
2.485
Admet Ext Ppb
-1.04772
Drug Likeness
0.4840.547
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
3
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
2
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
5
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
18
Organic Count
21
Rad Of Gyration
3.241023.32096
Shadow Xyfrac
0.556190.55916
Shadow Xzfrac
0.607690.65312
Shadow Yzfrac
0.611680.66245
Strain Energy
25.8727.62
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
286.084
Molecular Sasa
448.693
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.620112.864
Shadow Ylength
10.803311.2448
Shadow Zlength
4.918945.50416
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
2
Isomeric Smiles
CC1(C(O1)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)CCC1([C@@H](O1)COC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)CCC1([C@@H](O1)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)CCC1([C@@H](O1)COC2=CCOC3=C2C=C4CC(=O)OC4=C3)CCC1([C@H](O1)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C
Molecular Savol
397.938
Molecule Weight
286.3288.32
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.46829
Admet Solubility
-4.278
Canonical Smiles
CC1(C(O1)COC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)CCC1(C(O1)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)CCC1(C(O1)COC2=CCOC3=C2C=C4CC(=O)OC4=C3)C
Herb Alias Names
(-)-Oxypeucedanin(S)-(-)-OxypeucedaninOxypeucedanin, (-)-
Minimized Energy
72.6973.94
Molecular Weight
286.080288.100
Molecular Volume
221.92222.94
Molecular Weight
0286.279286.28286.28 g/mol
Molecule Formula
C16H14O5
Num Macro Chains
0
Molecular Formula
C16H14O5C16H16O5
Molecular Formula
C16H14O5C16H16O5
Molecular Formula
C16H14O5C16H16O5
Num Rotatable Bonds
3
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
78.3214
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.869
Admet Ext Hepatotoxic
-0.777771
Admet Unknown Alog P98
0
Molecular Surface Area
276.78
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
5
Molecular Polar Surface Area
61.2
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.174
Admet Ext Ppb Applicability#Md
13.0402
Fda Maximum Daily Dose (Fdamdd)
0.5180.7570.850
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.8016
Admet Ext Ppb Applicability#Mdpvalue
0.004886
Molecular Fractional Polar Surface Area
0.221
Admet Ext Hepatotoxic Applicability#Md
13.7928
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0000033e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.5470.879