ITCMDBv1
IngredientID 26500

Murrangatin

C15H16O5

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
26500
Core Entity Id
32643
Source Entity Count
1
Preferred Name
Murrangatin
Name En
Pubchem Id
13917407
Smiles Canonical
CC(=C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)OC)O)O
Molecular Formula
C15H16O5
Molecular Weight
276.2880
Inchikey
DKEANOQWICTXTP-KBPBESRZSA-N
Inchi
InChI=1S/C15H16O5/c1-8(2)13(17)14(18)12-10(19-3)6-4-9-5-7-11(16)20-15(9)12/h4-7,13-14,17-18H,1H2,2-3H3
Isomeric Smiles
CC(=C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)OC)O)O
Cas Id
Ob Score
Mol Logp
1.7720
Num H Donors
2
Num H Acceptors
5
Num Rotatable Bonds
4
Drug Likeness
0.6570
Polar Surface Area
66.7600
Molecular Volume
199.6200
Alogp
1.8600

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Erythro-Murrangatin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Murpanidin(S)
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Erythro-Murrangatin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Erythro-murrangatin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Erythro-murrangatin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Minumicrolin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Minumicrolin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Minumicrolin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Murpanidin (S)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Murpanidin (S)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Murpanidin(S)
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Murpanidin(s)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Murpanidin(s)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Murrangatin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Murrangatin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
erythro-Murrangatin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
erythro-Murrangatin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
murrangatin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
murrangatin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
九里香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
小叶九里香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIU LI XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XIAO YE JIU LI XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Jasminorange
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Littleleaf Common Jasminorange
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Murpanidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Murpanidin
Role
alias
Source
HERB_v2
Preferred
No
Name
(7-METHOXY-8-(1,2-DIHYDROXY-3-METHYL-3-BUTENYL))COUMARIN
Role
alias
Source
HERB_v2
Preferred
No
Name
(7-METHOXY-8-(1,2-DIHYDROXY-3-METHYL-3-BUTENYL))COUMARIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
(s)-murpanidin
Role
alias
Source
TCMBank
Preferred
No
Name
13R570833L
Role
alias
Source
itcmdb_public
Preferred
No
Name
13R570833L
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-BENZOPYRAN-2-ONE, 8-((1R,2S)-1,2-DIHYDROXY-3-METHYL-3-BUTENYL)-7-METHOXY-, REL-(-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-BENZOPYRAN-2-ONE, 8-((1R,2S)-1,2-DIHYDROXY-3-METHYL-3-BUTENYL)-7-METHOXY-, REL-(-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-BENZOPYRAN-2-ONE, 8-(1,2-DIHYDROXY-3-METHYL-3-BUTENYL)-7-METHOXY-, (R*,S*)-(-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-BENZOPYRAN-2-ONE, 8-(1,2-DIHYDROXY-3-METHYL-3-BUTENYL)-7-METHOXY-, (R*,S*)-(-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-2-one, 8-((1S,2S)-1,2-dihydroxy-3-methyl-3-butenyl)-7-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-2-one, 8-((1S,2S)-1,2-dihydroxy-3-methyl-3-butenyl)-7-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-2-one, 8-(1,2-dihydroxy-3-methyl-3-butenyl)-7-methoxy-, (S-(R*,R*))-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-2-one, 8-(1,2-dihydroxy-3-methyl-3-butenyl)-7-methoxy-, (S-(R*,R*))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
37126-91-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
37126-91-3
Role
alias
Source
HERB_v2
Preferred
No
Name
3SF8Z2MIQD
Role
alias
Source
HERB_v2
Preferred
No
Name
3SF8Z2MIQD
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-((1S,2S)-1,2-Dihydroxy-3-methyl-3-buten-1-yl)-7-methoxy-2H-1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-((1S,2S)-1,2-Dihydroxy-3-methyl-3-buten-1-yl)-7-methoxy-2H-1-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-(1,2-dihydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-(1,2-dihydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-[(1R,2S)-1,2-dihydroxy-3-methylbut-3-enyl]-7-methoxychromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-[(1R,2S)-1,2-dihydroxy-3-methylbut-3-enyl]-7-methoxychromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-[(1S,2R)-1,2-dihydroxy-3-methylbut-3-enyl]-7-methoxychromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-[(1S,2R)-1,2-dihydroxy-3-methylbut-3-enyl]-7-methoxychromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-[(1S,2S)-1,2-dihydroxy-3-methylbut-3-enyl]-7-methoxychromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-[(1S,2S)-1,2-dihydroxy-3-methylbut-3-enyl]-7-methoxychromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
88546-96-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
88546-96-7
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1995524
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1995524
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3426680
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3426680
Role
alias
Source
HERB_v2
Preferred
No
Name
Compound NP-002488
Role
alias
Source
HERB_v2
Preferred
No
Name
Compound NP-002488
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30958323
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30958323
Role
alias
Source
HERB_v2
Preferred
No
Name
GLXC-17621
Role
alias
Source
itcmdb_public
Preferred
No
Name
GLXC-17621
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_000859
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_000859
Role
alias
Source
HERB_v2
Preferred
No
Name
Minumicrolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Minumicrolin
Role
alias
Source
HERB_v2
Preferred
No
Name
Murrangatin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Murrangatin
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC684434
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC684434
Role
alias
Source
HERB_v2
Preferred
No
Name
REL-(-)-8-((1R,2S)-1,2-DIHYDROXY-3-METHYL-3-BUTEN-1-YL)-7-METHOXY-2H-1-BENZOPYRAN-2-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
REL-(-)-8-((1R,2S)-1,2-DIHYDROXY-3-METHYL-3-BUTEN-1-YL)-7-METHOXY-2H-1-BENZOPYRAN-2-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-13R570833L
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-13R570833L
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-3SF8Z2MIQD
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-3SF8Z2MIQD
Role
alias
Source
HERB_v2
Preferred
No
Name
erythro-murrangatin
Role
alias
Source
TCMBank
Preferred
No
Name
minumicrolin
Role
alias
Source
TCMBank
Preferred
No
Name
murpanidin(s)
Role
alias
Source
TCMBank
Preferred
No
Name
murrangatin
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Erythro-MurrangatinMurpanidin(S)MinumicrolinMurpanidin (S)九里香小叶九里香JIU LI XIANGXIAO YE JIU LI XIANGCommon JasminorangeLittleleaf Common Jasminorange(+)-Murpanidin(7-METHOXY-8-(1,2-DIHYDROXY-3-METHYL-3-BUTENYL))COUMARIN(s)-murpanidin13R570833L2H-1-BENZOPYRAN-2-ONE, 8-((1R,2S)-1,2-DIHYDROXY-3-METHYL-3-BUTENYL)-7-METHOXY-, REL-(-)-2H-1-BENZOPYRAN-2-ONE, 8-(1,2-DIHYDROXY-3-METHYL-3-BUTENYL)-7-METHOXY-, (R*,S*)-(-)-2H-1-Benzopyran-2-one, 8-((1S,2S)-1,2-dihydroxy-3-methyl-3-butenyl)-7-methoxy-2H-1-Benzopyran-2-one, 8-(1,2-dihydroxy-3-methyl-3-butenyl)-7-methoxy-, (S-(R*,R*))-37126-91-33SF8Z2MIQD8-((1S,2S)-1,2-Dihydroxy-3-methyl-3-buten-1-yl)-7-methoxy-2H-1-benzopyran-2-one8-(1,2-dihydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one8-[(1R,2S)-1,2-dihydroxy-3-methylbut-3-enyl]-7-methoxychromen-2-one8-[(1S,2R)-1,2-dihydroxy-3-methylbut-3-enyl]-7-methoxychromen-2-one8-[(1S,2S)-1,2-dihydroxy-3-methylbut-3-enyl]-7-methoxychromen-2-one88546-96-7CHEMBL1995524CHEMBL3426680Compound NP-002488DTXSID30958323GLXC-17621MEGxp0_000859NSC684434REL-(-)-8-((1R,2S)-1,2-DIHYDROXY-3-METHYL-3-BUTEN-1-YL)-7-METHOXY-2H-1-BENZOPYRAN-2-ONEUNII-13R570833LUNII-3SF8Z2MIQD

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN025721HBIN035568HBIN035979HBIN035987HBIN044230
Npass
NPC168431NPC173196NPC50896
Tcmid
1486615094150991510125462
Sym Map
SMIT23835SMIT25533
Pub Chem
139174071815143890026426907
Tcmbank
TCMBANKIN014675TCMBANKIN037345TCMBANKIN051417TCMBANKIN056670TCMBANKIN058676
Etcm Ingredient
Murpanidin (S)erythro-Murrangatinmurrangatin
Itcmdb Generated
ITX-INGREDIENT-028FC10521FDITX-INGREDIENT-1F5FEE1D5247ITX-INGREDIENT-38306534CA12ITX-INGREDIENT-59EBF45824DFITX-INGREDIENT-6F0417CE5279ITX-INGREDIENT-6FD8BE0A39E9ITX-INGREDIENT-7CFEE0511684ITX-INGREDIENT-F093AE474D5A

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.503253.82192
Jx
2.362332.48005
Jy
2.460622.60994
Bic
0.754380.80378
Cic
0.50.66666
Phi
3.427034.15267
Sic
0.840120.88431
Log D
1.861.876
Sc 0
1820
Sc 1
1921
Sc 2
2730
Type
Other ingredients
Alog P
1.861.876
Chi 0
13.284114.8614
Chi 1
8.50299.45159
Chi 2
7.899168.62743
In Ch I
InChI=1S/C15H16O5/c1-8(2)13(17)14(18)12-10(19-3)6-4-9-5-7-11(16)20-15(9)12/h4-7,13-14,17-18H,1H2,2-3H3InChI=1S/C15H16O5/c1-8(2)13(17)14(18)12-10(19-3)6-4-9-5-7-11(16)20-15(9)12/h4-7,13-14,17-18H,1H2,2-3H3/t13-,14+/m0/s1InChI=1S/C15H16O5/c1-8(2)13(17)14(18)12-10(19-3)6-4-9-5-7-11(16)20-15(9)12/h4-7,13-14,17-18H,1H2,2-3H3/t13-,14+/m1/s1InChI=1S/C15H16O5/c1-8(2)13(17)14(18)12-10(19-3)6-4-9-5-7-11(16)20-15(9)12/h4-7,13-14,17-18H,1H2,2-3H3/t13-,14-/m0/s1
Mol Wt
276.288
Pmi X
102.56147.565147.615
Energy
20.3623.9123.92
Sc 3 C
78
Sc 3 P
3540
Smiles
CC(=C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)OC)O)Oc1(OC([H])([H])[H])c([C@@]([H])(O[H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])O[H])c(OC(=O)C([H])=C2[H])c2c([H])c1[H]c1([H])c([H])c(C([H])=C([H])C(=O)O2)c2c([C@@]([H])(O[H])[C@]([H])(C(C([H])([H])[H])=C([H])[H])O[H])c1[H]c1([H])c([H])c(C([H])=C([H])C(=O)O2)c2c([C@]([H])(O[H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])O[H])c1OC([H])([H])[H]
Zagreb
10292
Chi 3 C
1.445741.58743
Chi 3 P
6.528867.26966
Chi V 0
11.29049.95948
Chi V 1
5.54776.07674
Chi V 2
4.256044.5903
Kappa 1
14.4116.3719
Kappa 2
5.969826.84
Kappa 3
3.134693.4425
Mol Log P
1.772
Sc 3 Ch
0
Version
v2
Alog P Mr
67.51773.98
Chi 3 Ch
0
Dipole X
-1.96092-5.310015.30951
Dipole Y
-5.767154.388214.38911
Dipole Z
-0.00597-2.36134-2.36239
Iac Mean
1.418561.44178
In Ch Ikey
DKEANOQWICTXTP-KBPBESRZSA-NDKEANOQWICTXTP-KGLIPLIRSA-NDKEANOQWICTXTP-UHFFFAOYSA-NDKEANOQWICTXTP-UONOGXRCSA-N
Is Chiral
0
Suppress
0
Tcm Name
九里香小叶九里香
Admet Bbb
-0.648-0.794
Chi V 3 C
0.6190.66676
Chi V 3 P
2.800193.10782
Es Sum D O
11.23311.392
Es Sum T N
0
E Adj Equ
219.777253.051
E Adj Mag
310.764354.413
Hba Count
23
Hbd Count
2
Iac Total
45.394151.9043
Jurs Rasa
0.699810.730590.73148
Jurs Rncg
0.195860.22591
Jurs Rncs
5.078677.1651
Jurs Rpcg
0.363550.45539
Jurs Rpcs
3.424543.512344.5096
Jurs Rpsa
0.268510.26940.30018
Jurs Sasa
412.771442.326446.082
Jurs Tasa
288.865323.162326.302
Jurs Tpsa
119.164119.78123.906
Num Atoms
1820
Num Bonds
1921
Num Rings
2
Shadow Xy
69.533275.903175.9058
Shadow Xz
39.788740.91340.9342
Shadow Yz
27.882632.690232.7092
Shadow Nu
2.653772.655412.73699
Tcm Name2
JIU LI XIANGXIAO YE JIU LI XIANG
V Adj Equ
168.967193.859
V Adj Mag
199.421226.477
Mol2 Path
/TCM_database/2003_3d_all/5940.mol2/TCM_database/2003_3d_all/6069.mol2/TCM_database/2003_3d_all/6073.mol2/TCM_database/2007_3d_all/15107.mol2
Reference
1, 3371112725417
Chi V 3 Ch
0
Dipole Mag
6.09147.281717.28295
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
19.88320.279
Es Sum Ss O
10.3315.087
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.700314.6156
Kappa 2 Am
4.857095.68251
Kappa 3 Am
2.433672.73741
Num Hdonors
2
Num Chains
56
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
3.3535.106
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.361.399
Es Sum Aas N
0
Es Sum D Ch2
3.5963.611
Es Sum Dds N
0
Es Sum Ds Ch
2.8792.928
Es Sum Dss C
-0.052-0.14
Es Sum S Ch3
1.623.034
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-165.054-168.81-265.923
Jurs Dpsa 3
54.912655.243856.166
Jurs Fnsa 1
0.686570.689210.82211
Jurs Fnsa 2
-1.35193-1.35713-1.40348
Jurs Fnsa 3
-0.10462-0.10471-0.12219
Jurs Fpsa 1
0.177880.310780.31342
Jurs Fpsa 2
0.113450.24830.2504
Jurs Fpsa 3
0.013880.019130.01953
Jurs Pnsa 1
303.69307.446339.347
Jurs Pnsa 2
-579.315-597.992-605.387
Jurs Pnsa 3
-46.2732-46.708-50.4365
Jurs Ppsa 1
138.63673.424
Jurs Ppsa 3
5.729518.535778.63944
Jurs Wnsa 1
134.33137.146140.073
Jurs Wnsa 2
-239.125-264.508-270.052
Jurs Wnsa 3
-20.4678-20.8187-20.8356
Jurs Wpsa 1
30.307361.322461.843
Jurs Wpsa 3
2.364983.807653.82145
Num Pi Bonds
0
Tcm Name En
Common JasminorangeLittleleaf Common Jasminorange
Admet Psa 2 D
67.86176.791
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
2
Es Count Ss O
12
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.267-2.476
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
45
Num H Donors
2
Admet Alog P98
1.861.876
Admet Ext Ppb
-1.087-2.43763
Drug Likeness
0.657
Es Count Aa Ch
23
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
34
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
Es Count S Ch3
12
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
1416
Num Ring Bonds
11
Organic Count
1820
Rad Of Gyration
2.526132.780882.78104
Shadow Xyfrac
0.614280.61798
Shadow Xzfrac
0.694270.699070.69973
Shadow Yzfrac
0.678260.7025
Strain Energy
18.8221.2421.25
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
246.089276.1
Molecular Sasa
422.243458.429
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.462412.463612.5243
Shadow Ylength
8.983779.914299.91487
Shadow Zlength
4.575914.693634.69609
Admet Bbb Level
3
Isomeric Smiles
CC(=C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)OC)O)OCC(=C)[C@@H]([C@@H](C1=C(C=CC2=C1OC(=O)C=C2)OC)O)OCC(=C)[C@@H]([C@H](C1=C(C=CC2=C1OC(=O)C=C2)OC)O)OCC(=C)[C@H]([C@H](C1=C(C=CC2=C1OC(=O)C=C2)OC)O)O
Molecular Savol
373.802404.62
Num Atom Classes
1820
Num Bridge Bonds
0
Num H Acceptors
45
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.90955-5.51232
Admet Solubility
-2.179-2.363
Canonical Smiles
CC(=C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)OC)O)O
Herb Alias Names
MurrangatinMinumicrolin37126-91-388546-96-78-[(1R,2S)-1,2-dihydroxy-3-methylbut-3-enyl]-7-methoxychromen-2-one8-(1,2-dihydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-oneCHEMBL3426680DTXSID30958323GLXC-176218-[(1S,2S)-1,2-Dihydroxy-3-methyl-3-buten-1-yl]-7-methoxy-2H-1-benzopyran-2-one(+)-Murpanidin
Minimized Energy
1.542.67
Molecular Weight
276.100
Molecular Volume
199.62224.66226.72
Molecular Weight
246.259276.28 g/mol276.285
Num Macro Chains
0
Molecular Formula
C15H16O5
Molecular Formula
C14H14O4C15H16O5
Molecular Formula
C15H16O5
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
1820
Num Explicit Bonds
1921
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
34
Molecular Polar Sasa
120.524126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
23
Num Meso Stereo Atoms
0
Molecular Solubility
-2.936-2.981
Admet Ext Hepatotoxic
-4.01144-5.56948
Admet Unknown Alog P98
0
Molecular Surface Area
250.22285.58
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
01
Num H Acceptors Lipinski
45
Molecular Polar Surface Area
66.7675.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.2760.285
Admet Ext Ppb Applicability#Md
13.246414.7661
Fda Maximum Daily Dose (Fdamdd)
0.0550.2370.483
Admet Ext Hepatotoxic#Prediction
01
Admet Ext Cyp2 D6 Applicability#Md
13.399214.5201
Admet Ext Ppb Applicability#Mdpvalue
0.0000020.002333
Molecular Fractional Polar Surface Area
0.266
Admet Ext Hepatotoxic Applicability#Md
13.416215.1017
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0000070.000117
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.657