Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 7Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15215
- Core Entity Id
- 20078
- Source Entity Count
- 1
- Preferred Name
- Cornin
- Name En
- Pubchem Id
- 12444745
- Smiles Canonical
- COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H]1C(=O)C[C@@H]2C
- Molecular Formula
- C11H14O5
- Molecular Weight
- 226.2280
- Inchikey
- HLXRWTJXGMHOFN-XJSNKYLASA-N
- Inchi
- InChI=1S/C11H14O5/c1-5-3-7(12)9-6(10(13)15-2)4-16-11(14)8(5)9/h4-5,8-9,11,14H,3H2,1-2H3/t5-,8+,9-,11+/m0/s1
- Isomeric Smiles
- C[C@H]1CC(=O)[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O
- Cas Id
- 548-37-8
- Ob Score
- 12.6850
- Mol Logp
- -1.9426
- Num H Donors
- 1
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4000
- Polar Surface Area
- 151.9700
- Molecular Volume
- 295.6600
- Alogp
- -1.9370
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cornin_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Verbenalin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cornin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cornin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cornin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cornin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cornin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cornin_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cornin_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cornin_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Verbenalin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Verbenalin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Verbenalin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Verbenalin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Verbenalin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cornin_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
山茱萸
Role
TCM_name
Source
TCMBank
Preferred
No
Name
马鞭草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA BIAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
SHAN ZHU YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Asiatic Cornelian Cherry
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
European Verbena
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Verbena officinalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,4aS,7S,7aR)-5-keto-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4a,6,7,7a-tetrahydro-1H-cyclopenta[d]pyran-4-carboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,4aS,7S,7aR)-7-methyl-5-oxo-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4a,6,7,7a-tetrahydro-1H-cyclopenta[d]pyran-4-carboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(4aS,7S,7aR)-7-methyl-5-oxo-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid methyl ester
Role
alias
Source
SymMap_v2
Preferred
No
Name
(4aS,7S,7aR)-7-methyl-5-oxo-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
17807_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
548-37-8
Role
alias
Source
TCMBank
Preferred
No
Name
548-37-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
548-37-8
Role
alias
Source
HERB_v2
Preferred
No
Name
A830379
Role
alias
Source
TCMBank
Preferred
No
Name
A830379
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L6SP2
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6ECE
Role
alias
Source
TCMBank
Preferred
No
Name
C09802
Role
alias
Source
TCMBank
Preferred
No
Name
Cornin
Role
alias
Source
HERB_v2
Preferred
No
Name
Cornin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cornin (glycoside)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cornin (glycoside)
Role
alias
Source
HERB_v2
Preferred
No
Name
Cornin (glycoside)
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclopenta(c)pyran-4-carboxylic acid, 1,4a,5,6,7,7a-hexahydro-1-(beta-D-glucopyranosyloxy)-7-methyl-5-oxo-, methyl ester, (1S-(1-alpha,4a-alpha,7-alapha,7a-alpha))-
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-5-oxo-, methyl ester, (1S-(1alpha,4aalpha,7alpha,7aalpha))- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclopenta[c]pyran-4-carboxylic acid,4a,5,6,7,7a-hexahydro-7-methyl-5-oxo-, methyl ester, [1S-(1.alpha.,4a.alpha.,7.alpha.,7a.alpha.)]-
Role
alias
Source
TCMBank
Preferred
No
Name
Glucopyranoside, verbenalol, beta-D-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glucopyranoside, verbenalol, beta-D-
Role
alias
Source
HERB_v2
Preferred
No
Name
Glucopyranoside, verbenalol, beta-D-
Role
alias
Source
TCMBank
Preferred
No
Name
LMPR01020117
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002706776
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00160232-01!VERBENALIN
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 118055
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 118055
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC118055
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL306537
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL306537
Role
alias
Source
SymMap_v2
Preferred
No
Name
SMR001574175
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-71B68181Z6
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-71B68181Z6
Role
alias
Source
itcmdb_public
Preferred
No
Name
Verbenalin
Role
alias
Source
TCMBank
Preferred
No
Name
Verbenalin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Verbenalin
Role
alias
Source
HERB_v2
Preferred
No
Name
Verbenalin (6CI,7CI,8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Verbenalol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Verbenalol
Role
alias
Source
HERB_v2
Preferred
No
Name
Verbenalol, beta-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
Verbenalol, beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Verbenalol, beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Verbenaloside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Verbenaloside
Role
alias
Source
HERB_v2
Preferred
No
Name
Verbenaloside
Role
alias
Source
TCMBank
Preferred
No
Name
cornin
Role
alias
Source
TCMBank
Preferred
No
Name
cornin iridoid
Role
alias
Source
HERB_v2
Preferred
No
Name
cornin iridoid
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (1R,4aS,7S,7aR)-1-hydroxy-7-methyl-5-oxo-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (1R,4aS,7S,7aR)-1-hydroxy-7-methyl-5-oxo-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1S,4aS,7S,7aR)-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,7a-tetrahydro-1H-cyclopenta[d]pyran-4-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (1S,4aS,7S,7aR)-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4a,6,7,7a-tetrahydro-1H-cyclopenta[d]pyran-4-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (4aS,7S,7aR)-1-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-methyl-5-oxidanylidene-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
Role
alias
Source
SymMap_v2
Preferred
No
Name
methyl (4aS,7S,7aR)-1-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-methyl-5-oxidanylidene-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl 1-(hexopyranosyloxy)-7-methyl-5-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl 7-methyl-5-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
verbenalin_qt
Role
alias
Source
TCMBank
Preferred
No
Name
22.截虐药(1-4)
Role
level1_name
Source
TCMBank
Preferred
No
Name
anti-malaria medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Cornin_QtVerbenalin山茱萸马鞭草MA BIAN CAOSHAN ZHU YUAsiatic Cornelian CherryEuropean VerbenaVerbena officinalis(1S,4aS,7S,7aR)-5-keto-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4a,6,7,7a-tetrahydro-1H-cyclopenta[d]pyran-4-carboxylic acid methyl ester(1S,4aS,7S,7aR)-7-methyl-5-oxo-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4a,6,7,7a-tetrahydro-1H-cyclopenta[d]pyran-4-carboxylic acid methyl ester(4aS,7S,7aR)-7-methyl-5-oxo-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid methyl ester17807_FLUKA548-37-8A830379AC1L6SP2AC1Q6ECEC09802Cornin (glycoside)Cyclopenta(c)pyran-4-carboxylic acid, 1,4a,5,6,7,7a-hexahydro-1-(beta-D-glucopyranosyloxy)-7-methyl-5-oxo-, methyl ester, (1S-(1-alpha,4a-alpha,7-alapha,7a-alpha))-Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-5-oxo-, methyl ester, (1S-(1alpha,4aalpha,7alpha,7aalpha))- (9CI)Cyclopenta[c]pyran-4-carboxylic acid,4a,5,6,7,7a-hexahydro-7-methyl-5-oxo-, methyl ester, [1S-(1.alpha.,4a.alpha.,7.alpha.,7a.alpha.)]-Glucopyranoside, verbenalol, beta-D-LMPR01020117MLS002706776NCGC00160232-01!VERBENALINNSC 118055NSC118055SCHEMBL306537SMR001574175UNII-71B68181Z6Verbenalin (6CI,7CI,8CI)VerbenalolVerbenalol, beta-D-glucopyranosideVerbenalosidecornin iridoidmethyl (1R,4aS,7S,7aR)-1-hydroxy-7-methyl-5-oxo-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylatemethyl (1S,4aS,7S,7aR)-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,7a-tetrahydro-1H-cyclopenta[d]pyran-4-carboxylatemethyl (1S,4aS,7S,7aR)-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4a,6,7,7a-tetrahydro-1H-cyclopenta[d]pyran-4-carboxylatemethyl (4aS,7S,7aR)-1-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-methyl-5-oxidanylidene-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylatemethyl 1-(hexopyranosyloxy)-7-methyl-5-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylatemethyl 7-methyl-5-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylateverbenalin_qt22.截虐药(1-4)anti-malaria medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
548-37-8
Herb
HBIN021482HBIN021483HBIN047825
Npass
NPC106668NPC31137
Tcmid
223814060
Tcmsp
MOL005544MOL005545
Sym Map
SMIT01656SMIT07289SMIT07290SMIT14754
Tcm Id
2084621124197
Pub Chem
1244474527311073467
Tcmbank
TCMBANKIN029859TCMBANKIN035111TCMBANKIN046047TCMBANKIN052551TCMBANKIN054866
Etcm Ingredient
CorninVerbenalin
Itcmdb Generated
ITX-INGREDIENT-55225ADE2533ITX-INGREDIENT-57F778FDBE4BITX-INGREDIENT-8B866E679AA8ITX-INGREDIENT-8CFA78DB7EFA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.78212
Jx
1.71105
Jy
1.84891
Bic
0.75642
Cic
0.97276
Phi
6.08368
Sic
0.79541
Log D
-1.937
Sc 0
27
Sc 1
29
Sc 2
43
Type
Other ingredients
Alog P
-1.937
Chi 0
19.8779
Chi 1
12.7941
Chi 2
11.709
In Ch I
InChI=1S/C11H14O5/c1-5-3-7(12)9-6(10(13)15-2)4-16-11(14)8(5)9/h4-5,8-9,11,14H,3H2,1-2H3/t5-,8+,9-,11+/m0/s1InChI=1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,9-14,16-18,20-22H,3-4H2,1-2H3/t6-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1
Mol Wt
226.228388.369
Pmi X
216.341225.286242.355
Cas Id
548-37-8
Energy
42.4948.3853.65
Sc 3 C
12
Sc 3 P
61
Smiles
C([H])([H])([H])[C@]1([H])[C@]([H])([C@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])OC([H])=C3C(OC([H])([H])[H])=O)[C@@]3([H])C(=O)C1([H])[H]CC1CC(=O)C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)OO1[C@]([H])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)[C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C3=O)[C@]3([H])C(C(OC([H])([H])[H])=O)=C1[H][C@]12([H])[C@]([H])(C(=O)C([H])([H])[C@]1([H])C([H])([H])[H])C(C(=O)OC([H])([H])[H])=C([H])O[C@@]2([H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3
Zagreb
144
37 Flag
37
Chi 3 C
2.14276
Chi 3 P
10.6677
Chi V 0
14.9261
Chi V 1
8.72241
Chi V 2
7.10534
C Count
17
Kappa 1
21.7027
Kappa 2
8.78853
Kappa 3
4.02472
Mol Log P
-1.9425999999999980.2331999999999999
N Count
0
O Count
10
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
86.28
Chi 3 Ch
0
Dipole X
-8.41152-8.618278.5274
Dipole Y
-5.472494.735694.90321
Dipole Z
-1.418950.342810.41741
Iac Mean
1.50094
In Ch Ikey
HLXRWTJXGMHOFN-XJSNKYLASA-NICLHTGIHDLYEDX-PPZZJSARSA-N
Is Chiral
0
Ob Score
12.68512.68527812.6852783125.10425.104408925.104409
Suppress
01
Tcm Name
山茱萸马鞭草
Chi V 3 C
1.10401
Chi V 3 P
5.42826
Es Sum D O
24.353
Es Sum T N
0
E Adj Equ
400.414
E Adj Mag
552.659
Hba Count
6
Hbd Count
4
Iac Total
76.5484
Jurs Rasa
0.515790.529310.53084
Jurs Rncg
0.11232
Jurs Rncs
4.693695.608355.63242
Jurs Rpcg
0.18358
Jurs Rpcs
0.842471.507591.64061
Jurs Rpsa
0.469150.470680.4842
Jurs Sasa
545.524551.615553.031
Jurs Tasa
284.518289.59292.73
Jurs Tpsa
255.934260.301267.097
Num Atoms
27
Num Bonds
29
Num Rings
3
Shadow Xy
102.092102.73495.4882
Shadow Xz
46.691548.429654.8391
Shadow Yz
33.681935.083438.7312
Shadow Nu
2.736363.351813.44071
Tcm Name2
MA BIAN CAOSHAN ZHU YU
V Adj Equ
292.06
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/1629.mol2/TCM_database/2003_3d_all/8829.mol2/TCM_database/22.截虐药(1-4)/马鞭草/structure/Verbenalin.mol2
Reference
2, 66, 661, 5501
Chi V 3 Ch
0
Dipole Mag
10.1419.839139.83965
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
39.134
Es Sum Ss O
21.191
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.4931
Kappa 2 Am
8.015348.01535
Kappa 3 Am
3.59148
Num Hdonors
14
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.108
Es Sum Dss C
-0.709
Es Sum S Ch3
3.021
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-101.41-60.056-73.8431
Jurs Dpsa 3
109.414111.036111.786
Jurs Fnsa 1
0.555040.566760.59192
Jurs Fnsa 2
-1.9447-1.98576-2.0739
Jurs Fnsa 3
-0.16692-0.16753-0.17389
Jurs Fpsa 1
0.408070.433230.44495
Jurs Fpsa 2
0.646960.686850.70543
Jurs Fpsa 3
0.028760.033250.03365
Jurs Pnsa 1
302.79313.437326.513
Jurs Pnsa 2
-1060.88-1098.18-1143.99
Jurs Pnsa 3
-91.0559-92.6444-95.9169
Jurs Ppsa 1
225.102239.594242.734
Jurs Ppsa 3
15.869318.358318.3915
Jurs Wnsa 1
165.179173.34180.109
Jurs Wnsa 2
-578.734-607.329-631.044
Jurs Wnsa 3
-49.6732-51.2352-52.9092
Jurs Wpsa 1
124.17132.417132.503
Jurs Wpsa 3
10.014910.17118.75376
Num Pi Bonds
0
Tcm Name En
Asiatic Cornelian CherryEuropean VerbenaVerbena officinalis
Level1 Name
22.截虐药(1-4)
Admet Psa 2 D
153.583
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
4
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.37
Es Sum Ss Nh2
0
Es Sum Sss Ch
-9.732
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
4
Admet Alog P98
-1.937
Admet Ext Ppb
-15.7143
Drug Likeness
0.40.648
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
3
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
105
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
16
Organic Count
27
Rad Of Gyration
3.036673.038663.11185
Shadow Xyfrac
0.638510.668460.66917
Shadow Xzfrac
0.70320.756310.77334
Shadow Yzfrac
0.708680.759610.76515
Strain Energy
21.1625.6525.93
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
9
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
388.137
Molecular Sasa
543.798
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.384914.60814.6789
Shadow Ylength
10.237310.393410.6838
Shadow Zlength
4.266244.291685.33847
Level1 Name En
anti-malaria medicinal
Admet Bbb Level
4
Isomeric Smiles
C[C@H]1CC(=O)[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)OC[C@H]1CC(=O)[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Molecular Savol
473.05
Molecule Weight
226.25388.371388.41
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.99567
Admet Solubility
-0.438
Canonical Smiles
CC1CC(=O)C2C1C(OC=C2C(=O)OC)OCC1CC(=O)C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O
Herb Alias Names
Verbenalin548-37-8VerbenalosideCornin (glycoside)cornin iridoidVerbenalol, beta-D-glucopyranosideGlucopyranoside, verbenalol, beta-D-NSC 118055UNII-71B68181Z6
Minimized Energy
16.8422.4532.49
Molecular Weight
388.140
Molecular Volume
295.66297.03
Molecular Weight
388.366388.37
Molecule Formula
C17H24O10
Num Macro Chains
0
Molecular Formula
C17H24O10
Molecular Formula
C17H24O10
Molecular Formula
C11H14O5C17H24O10
Num Rotatable Bonds
14
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
27
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
7289.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
236.459
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-1.268
Admet Ext Hepatotoxic
-9.16641
Admet Unknown Alog P98
0
Molecular Surface Area
368.03
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
151.97151.98
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.434
Admet Ext Ppb Applicability#Md
12.6283
Fda Maximum Daily Dose (Fdamdd)
0.1250.165
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.2092
Admet Ext Ppb Applicability#Mdpvalue
0.018432
Molecular Fractional Polar Surface Area
0.412
Admet Ext Hepatotoxic Applicability#Md
11.3809
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001867
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001722
Quantitative Estimate Of Drug Likeness（Qed）
0.392