Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 10Ingredient: 1Target: 12Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8994
- Core Entity Id
- 13164
- Source Entity Count
- 1
- Preferred Name
- Columbianetin
- Name En
- Pubchem Id
- 150888
- Smiles Canonical
- CC(C)(O)[C@H]1Cc2c(ccc3ccc(=O)oc23)O1
- Molecular Formula
- C14H14O4
- Molecular Weight
- 246.2620
- Inchikey
- YRAQEMCYCSSHJG-NSHDSACASA-N
- Inchi
- InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3
- Isomeric Smiles
- CC(C)(C1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O
- Cas Id
- 3804-70-4
- Ob Score
- 32.1137
- Mol Logp
- 1.8674
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7800
- Polar Surface Area
- 55.7600
- Molecular Volume
- 192.0700
- Alogp
- 2.0290
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(8S)-8-(2-Hydroxypropan-2-Yl)-8,9-Dihydrofuro[2,3-H]Chromen-2-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Columbianetin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dihydrooroselol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-Dihydrooroselol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(8S)-8-(2-Hydroxypropan-2-Yl)-8,9-Dihydrofuro[2,3-H]Chromen-2-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(8S)-8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(8s)-8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(8s)-8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Columbianetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Columbianetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Columbianetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Columbianetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dihydrooroselol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dihydrooroselol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydrooroselol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dihydrooroselol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
独活
Role
TCM_name
Source
TCMBank
Preferred
No
Name
独活;宽叶羌活;羌活;蛇床子;日本黄柏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DU HUO;KUAN YE QIANG HUO;QIANG HUO;QING HUO;SHE CHUANG ZI;RI BEN HUANG BAI;SHI CHUANG ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Angelica pubescens
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
DoubIeteeth Pubescent AngeIica;Forbes Notopterygium;Incised Notopterygium;Common Cnidium;Japan Corktree*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-columbianetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-columbianetin
Role
alias
Source
SymMap_v2
Preferred
No
Name
(8R)-8,9-dihydro-8-(1-hydroxy-1-methylethyl)-2H-furo[2,3-h]1-benzopyran-2-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(8R)-8,9-dihydro-8-(1-hydroxy-1-methylethyl)-2H-furo[2,3-h]1-benzopyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(8R)-8-(2-hydroxypropan-2-yl)-8,9-dihydro-2H-furo[2,3-h]chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(8R)-8-(2-hydroxypropan-2-yl)-8,9-dihydro-2H-furo[2,3-h]chromen-2-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(8R)-8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(8R)-8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(8S)-8,9-dihydro-8-(1-hydroxy-1-methylethyl)-2H-furo[2,3-h]1-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(8S)-8,9-dihydro-8-(1-hydroxy-1-methylethyl)-2H-furo[2,3-h]1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(8S)-8-(1-hydroxy-1-methyl-ethyl)-8,9-dihydrofuro[2,3-h]chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(8S)-8-(2-hydroxypropan-2-yl)-8,9-dihydro-2H-furo[2,3-h]chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(8S)-8-(2-hydroxypropan-2-yl)-8,9-dihydro-2H-furo[2,3-h]chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(8S)-8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(8S)-8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-Columbianetin
Role
alias
Source
SymMap_v2
Preferred
No
Name
(R)-Columbianetin
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-Columbianetin
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-Columbianetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
1147-29-1
Role
alias
Source
HERB_v2
Preferred
No
Name
1147-29-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-Furo(2,3-h)-1-benzopyran-2-one, 8,9-dihydro-8-(1-hydroxy-1-methylethyl)-, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-Furo(2,3-h)-1-benzopyran-2-one, 8,9-dihydro-8-(1-hydroxy-1-methylethyl)-, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-Furo(2,3-h)-1-benzopyran-2-one, 8,9-dihydro-8-(1-hydroxy-1-methylethyl)-, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
3804-70-4
Role
alias
Source
TCMBank
Preferred
No
Name
3804-70-4
Role
alias
Source
HERB_v2
Preferred
No
Name
3804-70-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
52842-47-4
Role
alias
Source
HERB_v2
Preferred
No
Name
52842-47-4
Role
alias
Source
SymMap_v2
Preferred
No
Name
52842-47-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
52842-47-4
Role
alias
Source
TCMBank
Preferred
No
Name
8,9-dihydro-8-(1-hydroxy-1-methylethyl)-2H-furo[2,3-h]1-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8,9-dihydro-8-(1-hydroxy-1-methylethyl)-2H-furo[2,3-h]1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-(2-hydroxypropan-2-yl)-8,9-dihydro-2H-furo[2,3-h]chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-(2-hydroxypropan-2-yl)-8,9-dihydro-2H-furo[2,3-h]chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8beta-(1-Methyl-1-hydroxyethyl)-8,9-dihydro-2H-furo[2,3-h]-1-benzopyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
8beta-(1-Methyl-1-hydroxyethyl)-8,9-dihydro-2H-furo[2,3-h]-1-benzopyran-2-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L9C8Z
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L9C8Z
Role
alias
Source
TCMBank
Preferred
No
Name
C09210
Role
alias
Source
TCMBank
Preferred
No
Name
C09210
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:3828
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:3828
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:437678
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:437678
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:59948
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:59948
Role
alias
Source
itcmdb_public
Preferred
No
Name
Columbianetin
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30331738
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID30331738
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000574835
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000156216
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC2392248
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC2392248
Role
alias
Source
TCMBank
Preferred
No
Name
columbianetin
Role
alias
Source
TCMBank
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.祛风湿散寒药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and cold dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(8S)-8-(2-Hydroxypropan-2-Yl)-8,9-Dihydrofuro[2,3-H]Chromen-2-OneDihydrooroselol(+)-Dihydrooroselol独活独活;宽叶羌活;羌活;蛇床子;日本黄柏DU HUO;KUAN YE QIANG HUO;QIANG HUO;QING HUO;SHE CHUANG ZI;RI BEN HUANG BAI;SHI CHUANG ZIAngelica pubescensDoubIeteeth Pubescent AngeIica;Forbes Notopterygium;Incised Notopterygium;Common Cnidium;Japan Corktree*(+)-columbianetin(-)-columbianetin(8R)-8,9-dihydro-8-(1-hydroxy-1-methylethyl)-2H-furo[2,3-h]1-benzopyran-2-one(8R)-8-(2-hydroxypropan-2-yl)-8,9-dihydro-2H-furo[2,3-h]chromen-2-one(8R)-8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one(8S)-8,9-dihydro-8-(1-hydroxy-1-methylethyl)-2H-furo[2,3-h]1-benzopyran-2-one(8S)-8-(1-hydroxy-1-methyl-ethyl)-8,9-dihydrofuro[2,3-h]chromen-2-one(8S)-8-(2-hydroxypropan-2-yl)-8,9-dihydro-2H-furo[2,3-h]chromen-2-one(R)-Columbianetin(S)-Columbianetin1147-29-12H-Furo(2,3-h)-1-benzopyran-2-one, 8,9-dihydro-8-(1-hydroxy-1-methylethyl)-, (S)-3804-70-452842-47-48,9-dihydro-8-(1-hydroxy-1-methylethyl)-2H-furo[2,3-h]1-benzopyran-2-one8-(2-hydroxypropan-2-yl)-8,9-dihydro-2H-furo[2,3-h]chromen-2-one8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one8beta-(1-Methyl-1-hydroxyethyl)-8,9-dihydro-2H-furo[2,3-h]-1-benzopyran-2-oneAC1L9C8ZC09210CHEBI:3828CHEBI:437678CHEBI:59948DTXSID30331738MLS000574835SMR000156216ZINC239224815.祛风湿药(23-26)wind-dampness dispelling medicinal1.祛风湿散寒药(13-13)wind-dampness dispelling and cold dispersing medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
3804-70-4
Herb
HBIN013897HBIN021296HBIN023943
Npass
NPC201581NPC253757NPC33986
Tcmid
247273936
Tcmsp
MOL003609
Sym Map
SMIT01349SMIT02264SMIT05655
Tcm Id
1726519044190452107648775529
Pub Chem
15088844210492201
Tcmbank
TCMBANKIN013489TCMBANKIN036693TCMBANKIN047685TCMBANKIN055481
Etcm Ingredient
(+)-Dihydrooroselol
Itcmdb Generated
ITX-INGREDIENT-F8398E91DFE7ITX-INGREDIENT-FE0FF4B906B6
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.46132
Jx
1.95909
Jy
2.05246
Bic
0.74535
Cic
0.7086
Phi
2.41486
Sic
0.83006
Log D
2.029
Sc 0
18
Sc 1
20
Sc 2
31
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
2.029
Chi 0
12.9138
Chi 1
8.4485
Chi 2
8.87779
In Ch I
InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3/t11-/m0/s1
Mol Wt
246.262
Pmi X
80.542580.949
Cas Id
3804-70-4
Energy
38.6640.34
Sc 3 C
10
Sc 3 P
40
Smiles
C1(=O)C([H])=C([H])c(c([H])c([H])c(O[C@@]([H])(C(O[H])(C([H])([H])[H])C([H])([H])[H])C2([H])[H])c23)c3O1CC(C)(C1CC2=C(O1)C=CC3=C2OC(=O)C=C3)Oc1([H])c([H])c(C([H])=C([H])C(=O)O2)c2c(C([H])([H])[C@@]([H])(C(O[H])(C([H])([H])[H])C([H])([H])[H])O3)c13
Zagreb
102
37 Flag
37
Chi 3 C
2.40453
Chi 3 P
6.74267
Chi V 0
10.2658
Chi V 1
5.89764
Chi V 2
5.17931
C Count
14
Kappa 1
13.005
Kappa 2
4.52861
Kappa 3
2.4
Mol Log P
1.8674
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
66.414
Chi 3 Ch
0
Dipole X
2.411672.92461
Dipole Y
-5.027084.91213
Dipole Z
-1.999351.9413
Iac Mean
1.41856
In Ch Ikey
YRAQEMCYCSSHJG-NSHDSACASA-NYRAQEMCYCSSHJG-UHFFFAOYSA-N
Is Chiral
0
Ob Score
32.11367432.1136744232.114
Suppress
0
Tcm Name
独活独活;宽叶羌活;羌活;蛇床子;日本黄柏
Admet Bbb
-0.412
Chi V 3 C
1.1836
Chi V 3 P
3.29629
Es Sum D O
11.304
Es Sum T N
0
E Adj Equ
248.885
E Adj Mag
369.16
Hba Count
3
Hbd Count
0
Iac Total
45.3941
Jurs Rasa
0.696170.69795
Jurs Rncg
0.26634
Jurs Rncs
9.759789.87393
Jurs Rpcg
0.41801
Jurs Rpcs
3.634643.93753
Jurs Rpsa
0.302040.30382
Jurs Sasa
407.645408.342
Jurs Tasa
284.276284.518
Jurs Tpsa
123.127124.066
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
65.543165.8232
Shadow Xz
41.241341.3104
Shadow Yz
28.441628.6046
Shadow Nu
2.333552.35427
Tcm Name2
DU HUO;KUAN YE QIANG HUO;QIANG HUO;QING HUO;SHE CHUANG ZI;RI BEN HUANG BAI;SHI CHUANG ZI
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/独活/structure/3D/columbianetin.mol2/TCM_database/2003_3d_all/1570.mol2
Reference
2, 6, 500, 660
Chi V 3 Ch
0
Dipole Mag
5.923266.03747
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
9.998
Es Sum Ss O
10.955
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.592
Kappa 2 Am
3.7498
Kappa 3 Am
1.91797
Num Hdonors
1
Num Chains
4
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
3.701
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.973
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.135
Es Sum Dss C
-0.373
Es Sum S Ch3
3.42
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-222.636-223.816
Jurs Dpsa 3
48.29348.8188
Jurs Fnsa 1
0.773070.77405
Jurs Fnsa 2
-1.12537-1.1268
Jurs Fnsa 3
-0.10616-0.10638
Jurs Fpsa 1
0.225940.22692
Jurs Fpsa 2
0.156990.15767
Jurs Fpsa 3
0.012310.01318
Jurs Pnsa 1
315.14316.079
Jurs Pnsa 2
-458.75-460.117
Jurs Pnsa 3
-43.2718-43.4368
Jurs Ppsa 1
92.26392.5045
Jurs Ppsa 3
5.021145.38197
Jurs Wnsa 1
128.465129.069
Jurs Wnsa 2
-187.007-187.885
Jurs Wnsa 3
-17.6396-17.7371
Jurs Wpsa 1
37.674937.709
Jurs Wpsa 3
2.046842.19768
Num Pi Bonds
0
Tcm Name En
Angelica pubescensDoubIeteeth Pubescent AngeIica;Forbes Notopterygium;Incised Notopterygium;Common Cnidium;Japan Corktree*
Level1 Name
15.祛风湿药(23-26)
Level2 Name
1.祛风湿散寒药(13-13)
Admet Psa 2 D
55.976
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
1
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.544
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.317
Es Sum Sss Nh
0
Es Sum Ssss C
-0.931
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
2.029
Admet Ext Ppb
-3.00592
Drug Likeness
0.78
Es Count Aa Ch
2
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
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
4
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
15
Organic Count
18
Rad Of Gyration
2.778982.77917
Shadow Xyfrac
0.650150.65106
Shadow Xzfrac
0.639180.63978
Shadow Yzfrac
0.661370.66305
Strain Energy
24.4424.53
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
246.089
Molecular Sasa
407.649
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.280712.3191
Shadow Ylength
8.197498.21836
Shadow Zlength
5.232635.26267
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and cold dispersing medicinal
Admet Bbb Level
2
Isomeric Smiles
CC(C)(C1CC2=C(O1)C=CC3=C2OC(=O)C=C3)OCC(C)([C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O
Molecular Savol
359.834
Molecule Weight
246.28
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.24428
Admet Solubility
-3.165
Canonical Smiles
CC(C)(C1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O
Herb Alias Names
Columbianetin3804-70-4(+)-columbianetin(S)-ColumbianetinCHEBI:4376782H-Furo(2,3-h)-1-benzopyran-2-one, 8,9-dihydro-8-(1-hydroxy-1-methylethyl)-, (S)-(8S)-8-(2-hydroxypropan-2-yl)-8,9-dihydro-2H-furo[2,3-h]chromen-2-one(8S)-8,9-dihydro-8-(1-hydroxy-1-methylethyl)-2H-furo[2,3-h]1-benzopyran-2-one2H-Furo[2,3-h]-1-benzopyran-2-one, 8,9-dihydro-8-(1-hydroxy-1-methylethyl)-, (S)-
Minimized Energy
14.1315.9
Molecular Weight
246.090
Molecular Volume
192.07195.5
Molecular Weight
246.259246.26246.26 g/mol
Molecule Formula
C14H14O4
Num Macro Chains
0
Molecular Formula
C14H14O4
Molecular Formula
C14H14O4
Molecular Formula
C14H14O4
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.802
Admet Ext Hepatotoxic
-2.78377
Admet Unknown Alog P98
0
Molecular Surface Area
243.09
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.223
Admet Ext Ppb Applicability#Md
12.5058
Fda Maximum Daily Dose (Fdamdd)
0.275
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.5492
Admet Ext Ppb Applicability#Mdpvalue
0.026324
Molecular Fractional Polar Surface Area
0.229
Admet Ext Hepatotoxic Applicability#Md
12.3831
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0000818.1e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0000323.2e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.780