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
Trial: 5Herb: 12Ingredient: 1Meta-analysis: 5Target: 13Links: 35
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21864
- Core Entity Id
- 27487
- Source Entity Count
- 1
- Preferred Name
- Hyoscine
- Name En
- Pubchem Id
- 11968014
- Smiles Canonical
- CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4
- Molecular Formula
- C17H21NO4
- Molecular Weight
- 303.3580
- Inchikey
- STECJAGHUSJQJN-QBMZJCKTSA-N
- Inchi
- InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+/m1/s1
- Isomeric Smiles
- CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(CO)C4=CC=CC=C4
- Cas Id
- 138-12-5
- Ob Score
- 49.8400
- Mol Logp
- 0.9181
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6620
- Polar Surface Area
- 62.3000
- Molecular Volume
- 243.1800
- Alogp
- 0.8230
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Atroscine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Atroscine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Atroscine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Atroscine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hyoscine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hyoscine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hyoscine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hyoscine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hyoscine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Scopolamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Scopolamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Scopolamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
atroscine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
scopolamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
毛曼陀罗根;曼陀罗叶;洋金花;莨菪子;藏茄(山莨菪);莨菪子;洋金花;赛茛菪;毛曼陀罗叶;曼陀罗根;东莨菪;洋金花;毛曼陀罗叶;莨菪;毛曼陀罗根;颠茄;欧莨菪;藏茄;曼陀罗叶;莨菪叶;颠茄;东莨菪
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Atropa spp.;MAO MAN TUO LUO GEN;MAN TUO LUO YE;Occurs in many plants;YANG JIN HUA;LANG DANG ZI;ZANG QIE;LANG DANG ZI;YANG JIN HUA;Scopolia spp;MAO MAN TUO LUO YE;MAN TUO LUO GEN;MAN TUO LUO GEN;DONG LANG DANG;YANG JIN HUA;MAO MAN TUO LUO YE;Datura spp.;OU LANG DANG;MAO MAN TUO LUO GEN;DIAN QIE;OU LANG DANG;ZANG QIE;MAN TUO LUO YE;LANG DANG YE;DIAN QIE;DONG LANG DANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hairy Datura Root;Hindu Datura Leaf;Hindu Datura Flower;Black Henbane Seed;Tangut Anisodus;BIack Henbane Seed;Hindu Datura FIower;Hairy Datura Leaf;Hindu Datura Root;Hindu Datura Root;Japanese Scopolia;Hindu Datura FIower;Hairy Datura Leaf;European Scopolia;Hairy Datura Root;Common Atropa;European ScopoIia;Tangut Anisodus;Hindu Datura Leaf;Black Henbane Leaf;Common Atropa;Japanese Scopolia;
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Hyoscine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Scopolamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,4S,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0(2,4)]non-7-yl (2S)-3-hydroxy-2-phenylpropanoate
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,3S,5R,6R,7S)-6,7-epoxytropan-3-yl (2S)-3-hydroxy-2-phenylpropanoate
Role
alias
Source
TCMBank
Preferred
No
Name
1-.alpha.-H, 6-.beta.,7-.beta.-epoxy-,(-)-tropate (ester), hydrobromide
Role
alias
Source
TCMBank
Preferred
No
Name
114-49-8
Role
alias
Source
TCMBank
Preferred
No
Name
114-49-8 (HBR)
Role
alias
Source
TCMBank
Preferred
No
Name
138-12-5
Role
alias
Source
HERB_v2
Preferred
No
Name
138-12-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
51-34-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
51-34-3
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Epoxytropine tropate
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-Epoxytropine tropate
Role
alias
Source
HERB_v2
Preferred
No
Name
6533-68-2 (HBR, TRIHYDRATE)
Role
alias
Source
TCMBank
Preferred
No
Name
6b,7b-Epoxy-1a H,5a H-tropan-3a-ol (-)-tropate (ester) hydrobromide
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-002711
Role
alias
Source
TCMBank
Preferred
No
Name
BPBio1_001049
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_000953
Role
alias
Source
TCMBank
Preferred
No
Name
Beldavrin
Role
alias
Source
TCMBank
Preferred
No
Name
Benzeneacetic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Benzeneacetic acid, 9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, hydrobromide, [7(S)-(1.alpha.,2.beta.,4.beta.,5.alpha.,7.beta.)]-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzeneacetic acid, alpha-(hydroxymethyl)-, 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2,4))non-7-yl ester, (1alpha,2beta,4beta,5alpha,7beta)-(+-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzeneacetic acid, alpha-(hydroxymethyl)-, 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2,4))non-7-yl ester, (1alpha,2beta,4beta,5alpha,7beta)-(+-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:16794
Role
alias
Source
TCMBank
Preferred
No
Name
Euscopol
Role
alias
Source
TCMBank
Preferred
No
Name
Hyoscine
Role
alias
Source
HERB_v2
Preferred
No
Name
Hyoscine bromide
Role
alias
Source
TCMBank
Preferred
No
Name
Hyoscine hydrobromide
Role
alias
Source
TCMBank
Preferred
No
Name
Hyosol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hyosol
Role
alias
Source
HERB_v2
Preferred
No
Name
Hysco
Role
alias
Source
TCMBank
Preferred
No
Name
Isoscopil
Role
alias
Source
TCMBank
Preferred
No
Name
Kwells
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000758270
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-61806
Role
alias
Source
TCMBank
Preferred
No
Name
NSC61806 (HBR)
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick3_000877
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL14973563
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL180182
Role
alias
Source
TCMBank
Preferred
No
Name
SCOPOLAMINE BROMIDE
Role
alias
Source
TCMBank
Preferred
No
Name
SMP1_000270
Role
alias
Source
TCMBank
Preferred
No
Name
Scopamin
Role
alias
Source
TCMBank
Preferred
No
Name
Scopine (-)-tropate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Scopine (-)-tropate
Role
alias
Source
HERB_v2
Preferred
No
Name
Scopolamine
Role
alias
Source
TCMBank
Preferred
No
Name
Scopolamine hydrobromide
Role
alias
Source
TCMBank
Preferred
No
Name
Scopolaminhydrobromid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Scopolaminhydrobromid
Role
alias
Source
HERB_v2
Preferred
No
Name
Scopolaminium bromide
Role
alias
Source
TCMBank
Preferred
No
Name
Scopolammonium bromide
Role
alias
Source
TCMBank
Preferred
No
Name
Scopos
Role
alias
Source
TCMBank
Preferred
No
Name
Sereen
Role
alias
Source
TCMBank
Preferred
No
Name
Tranaxine
Role
alias
Source
TCMBank
Preferred
No
Name
Transderm-Scop
Role
alias
Source
itcmdb_public
Preferred
No
Name
Transderm-Scop
Role
alias
Source
HERB_v2
Preferred
No
Name
Tropane alkaloid
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: T C356 A AN DOTJ A1 HOVYR & 1Q & EH
Role
alias
Source
TCMBank
Preferred
No
Name
[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[7(S)-(1.alpha.,2.beta.,4.beta.,5.alpha.,7.beta.)]-.alpha.-(Hydroxymethyl)benzeneacetic acid 9-methyl-3-oxa-9-azatricyclo-[3.3.1.0^2,4]non-7-yl ester
Role
alias
Source
TCMBank
Preferred
No
Name
l-Hyoscine hydrobromide
Role
alias
Source
TCMBank
Preferred
No
Name
l-Scopolamine-hydrobromide
Role
alias
Source
TCMBank
Preferred
No
Name
nchembio.78-comp19
Role
alias
Source
TCMBank
Preferred
No
Name
scopalamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
scopalamine
Role
alias
Source
HERB_v2
Preferred
No
Name
scopolamine
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
AtroscineScopolamine毛曼陀罗根;曼陀罗叶;洋金花;莨菪子;藏茄(山莨菪);莨菪子;洋金花;赛茛菪;毛曼陀罗叶;曼陀罗根;东莨菪;洋金花;毛曼陀罗叶;莨菪;毛曼陀罗根;颠茄;欧莨菪;藏茄;曼陀罗叶;莨菪叶;颠茄;东莨菪Atropa spp.;MAO MAN TUO LUO GEN;MAN TUO LUO YE;Occurs in many plants;YANG JIN HUA;LANG DANG ZI;ZANG QIE;LANG DANG ZI;YANG JIN HUA;Scopolia spp;MAO MAN TUO LUO YE;MAN TUO LUO GEN;MAN TUO LUO GEN;DONG LANG DANG;YANG JIN HUA;MAO MAN TUO LUO YE;Datura spp.;OU LANG DANG;MAO MAN TUO LUO GEN;DIAN QIE;OU LANG DANG;ZANG QIE;MAN TUO LUO YE;LANG DANG YE;DIAN QIE;DONG LANG DANGHairy Datura Root;Hindu Datura Leaf;Hindu Datura Flower;Black Henbane Seed;Tangut Anisodus;BIack Henbane Seed;Hindu Datura FIower;Hairy Datura Leaf;Hindu Datura Root;Hindu Datura Root;Japanese Scopolia;Hindu Datura FIower;Hairy Datura Leaf;European Scopolia;Hairy Datura Root;Common Atropa;European ScopoIia;Tangut Anisodus;Hindu Datura Leaf;Black Henbane Leaf;Common Atropa;Japanese Scopolia;(-)-Hyoscine(-)-Scopolamine(1R,2R,4S,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0(2,4)]non-7-yl (2S)-3-hydroxy-2-phenylpropanoate(1S,3S,5R,6R,7S)-6,7-epoxytropan-3-yl (2S)-3-hydroxy-2-phenylpropanoate1-.alpha.-H, 6-.beta.,7-.beta.-epoxy-,(-)-tropate (ester), hydrobromide114-49-8114-49-8 (HBR)138-12-551-34-36,7-Epoxytropine tropate6533-68-2 (HBR, TRIHYDRATE)6b,7b-Epoxy-1a H,5a H-tropan-3a-ol (-)-tropate (ester) hydrobromideAIDS-002711BPBio1_001049BSPBio_000953BeldavrinBenzeneacetic acidBenzeneacetic acid, 9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, hydrobromide, [7(S)-(1.alpha.,2.beta.,4.beta.,5.alpha.,7.beta.)]-Benzeneacetic acid, alpha-(hydroxymethyl)-, 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2,4))non-7-yl ester, (1alpha,2beta,4beta,5alpha,7beta)-(+-)-CHEBI:16794EuscopolHyoscine bromideHyoscine hydrobromideHyosolHyscoIsoscopilKwellsMLS000758270NSC-61806NSC61806 (HBR)Prestwick3_000877SCHEMBL14973563SCHEMBL180182SCOPOLAMINE BROMIDESMP1_000270ScopaminScopine (-)-tropateScopolamine hydrobromideScopolaminhydrobromidScopolaminium bromideScopolammonium bromideScoposSereenTranaxineTransderm-ScopTropane alkaloidWLN: T C356 A AN DOTJ A1 HOVYR & 1Q & EH[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate[7(S)-(1.alpha.,2.beta.,4.beta.,5.alpha.,7.beta.)]-.alpha.-(Hydroxymethyl)benzeneacetic acid 9-methyl-3-oxa-9-azatricyclo-[3.3.1.0^2,4]non-7-yl esterl-Hyoscine hydrobromidel-Scopolamine-hydrobromidenchembio.78-comp19scopalamine
Cross References
Trusted external identifiers retained for this final record.
Cas
138-12-551-34-364069-66-2
Herb
HBIN017336HBIN029809HBIN043441
Npass
NPC117351NPC287708
Tcmid
10869231962396924334
Tcmsp
MOL001553MOL001554MOL011519
Sym Map
SMIT00817SMIT01679SMIT03948SMIT03949SMIT18483
Tcm Id
1159238872388823889
Pub Chem
11968014134767951153311163993512723877300032245297751845284456638340643249464512579916237
Tcmbank
TCMBANKIN031643TCMBANKIN056168TCMBANKIN061299
Etcm Ingredient
Hyoscine
Itcmdb Generated
ITX-INGREDIENT-E25C0001EBFBITX-INGREDIENT-EDFDA866C4C9ITX-INGREDIENT-EE20C5004A1A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.57262
Jx
1.36658
Jy
1.43703
Bic
0.73541
Cic
0.8868
Phi
3.5316
Sic
0.80113
Log D
0.441
Sc 0
22
Sc 1
25
Sc 2
37
Type
Other ingredients
Alog P
0.823
Chi 0
15.2672
Chi 1
10.6859
Chi 2
9.77084
In Ch I
InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+/m1/s1InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12?,13-,14+,15-,16+
Mol Wt
303.3579999999999
Pmi X
105.219
Cas Id
138-12-5
Energy
77.55
Sc 3 C
9
Sc 3 P
51
Smiles
CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4c1([H])c([H])c([H])c([H])c([H])c1[C@@]([H])(C([H])([H])O[H])C(=O)OC2([H])C([H])([H])[C@]([H])([C@]3([H])[C@@]4([H])O3)N(C([H])([H])[H])[C@@]4([H])C2([H])[H]
Zagreb
124
Chi 3 C
1.47935
Chi 3 P
8.47976
Chi V 0
12.5913
Chi V 1
7.92447
Chi V 2
6.54162
Kappa 1
15.5232
Kappa 2
6.13586
Kappa 3
2.92195
Mol Log P
0.9180999999999993
Sc 3 Ch
1
Version
v1,v2
Alog P Mr
79.721
Chi 3 Ch
0.2357
Dipole X
3.92971
Dipole Y
-1.39631
Dipole Z
3.28341
Iac Mean
1.47915
In Ch Ikey
STECJAGHUSJQJN-QBMZJCKTSA-NSTECJAGHUSJQJN-USLFZFAMSA-N
Is Chiral
0
Ob Score
49.8449.8402256667.973557571.9266775971.926678;49.84022671.927
Suppress
01
Tcm Name
毛曼陀罗根;曼陀罗叶;洋金花;莨菪子;藏茄(山莨菪);莨菪子;洋金花;赛茛菪;毛曼陀罗叶;曼陀罗根;东莨菪;洋金花;毛曼陀罗叶;莨菪;毛曼陀罗根;颠茄;欧莨菪;藏茄;曼陀罗叶;莨菪叶;颠茄;东莨菪
Admet Bbb
-0.838
Chi V 3 C
0.88127
Chi V 3 P
5.19071
Es Sum D O
12.423
Es Sum T N
0
E Adj Equ
327.965
E Adj Mag
459.5
Hba Count
3
Hbd Count
1
Iac Total
63.6039
Jurs Rasa
0.74833
Jurs Rncg
0.19787
Jurs Rncs
8.31117
Jurs Rpcg
0.34796
Jurs Rpcs
2.017
Jurs Rpsa
0.25166
Jurs Sasa
476.381
Jurs Tasa
356.493
Jurs Tpsa
119.889
Num Atoms
22
Num Bonds
25
Num Rings
4
Shadow Xy
72.7642
Shadow Xz
58.8927
Shadow Yz
35.081
Shadow Nu
2.14855
Tcm Name2
Atropa spp.;MAO MAN TUO LUO GEN;MAN TUO LUO YE;Occurs in many plants;YANG JIN HUA;LANG DANG ZI;ZANG QIE;LANG DANG ZI;YANG JIN HUA;Scopolia spp;MAO MAN TUO LUO YE;MAN TUO LUO GEN;MAN TUO LUO GEN;DONG LANG DANG;YANG JIN HUA;MAO MAN TUO LUO YE;Datura spp.;OU LANG DANG;MAO MAN TUO LUO GEN;DIAN QIE;OU LANG DANG;ZANG QIE;MAN TUO LUO YE;LANG DANG YE;DIAN QIE;DONG LANG DANG
V Adj Equ
232.024
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/4212.mol2
Reference
2658660
Chi V 3 Ch
0.13608
Dipole Mag
5.30783
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
9.557
Es Sum Ss O
11.375
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.3304
Kappa 2 Am
5.42171
Kappa 3 Am
2.51505
Num Hdonors
1
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
9.328
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.802
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.322
Es Sum S Ch3
2.128
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.364
Jurs Dpsa 1
-223.262
Jurs Dpsa 3
60.1299
Jurs Fnsa 1
0.73433
Jurs Fnsa 2
-1.46643
Jurs Fnsa 3
-0.10384
Jurs Fpsa 1
0.26566
Jurs Fpsa 2
0.20691
Jurs Fpsa 3
0.02239
Jurs Pnsa 1
349.822
Jurs Pnsa 2
-698.578
Jurs Pnsa 3
-49.4632
Jurs Ppsa 1
126.56
Jurs Ppsa 3
10.6667
Jurs Wnsa 1
166.648
Jurs Wnsa 2
-332.789
Jurs Wnsa 3
-23.5634
Jurs Wpsa 1
60.2907
Jurs Wpsa 3
5.08143
Num Pi Bonds
0
Tcm Name En
Hairy Datura Root;Hindu Datura Leaf;Hindu Datura Flower;Black Henbane Seed;Tangut Anisodus;BIack Henbane Seed;Hindu Datura FIower;Hairy Datura Leaf;Hindu Datura Root;Hindu Datura Root;Japanese Scopolia;Hindu Datura FIower;Hairy Datura Leaf;European Scopolia;Hairy Datura Root;Common Atropa;European ScopoIia;Tangut Anisodus;Hindu Datura Leaf;Black Henbane Leaf;Common Atropa;Japanese Scopolia;
Admet Psa 2 D
59.328
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
1.427
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.746
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
0.823
Admet Ext Ppb
-19.706
Drug Likeness
0.662
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
3.89428
Shadow Xyfrac
0.62466
Shadow Xzfrac
0.6156
Shadow Yzfrac
0.64705
Strain Energy
25.09
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
303.147
Molecular Sasa
475.173
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.3368
Shadow Ylength
8.12494
Shadow Zlength
6.67278
Admet Bbb Level
3
Isomeric Smiles
CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(CO)C4=CC=CC=C4CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4
Molecular Savol
413.268
Molecule Weight
303.35|303.39303.39
Num Atom Classes
20
Num Bridge Bonds
9
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.6549
Admet Solubility
-2.075
Canonical Smiles
CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4
Herb Alias Names
(-)-Scopolaminescopalaminescopolamine138-12-5[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate51-34-3Benzeneacetic acid, alpha-(hydroxymethyl)-, 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2,4))non-7-yl ester, (1alpha,2beta,4beta,5alpha,7beta)-(+-)-(+/-)-ScopolamineScopolaminhydrobromid
Minimized Energy
52.46
Molecular Weight
303.150
Molecular Volume
243.18
Molecular Weight
303.35303.35 g/mol303.353
Molecule Formula
C17H21NO4C17H23NO3|c17h21no4
Num Macro Chains
0
Molecular Formula
C17H21NO4
Molecular Formula
C17H21NO4
Molecular Formula
C17H21NO4
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
22
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1679.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
86.1786
Num Bridge Head Atoms
2
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.453
Admet Ext Hepatotoxic
-13.7974
Admet Unknown Alog P98
0
Molecular Surface Area
291.92
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
5
Molecular Polar Surface Area
62.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.181
Admet Ext Ppb Applicability#Md
9.68037
Fda Maximum Daily Dose (Fdamdd)
0.881
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.98163
Admet Ext Ppb Applicability#Mdpvalue
0.960081
Molecular Fractional Polar Surface Area
0.213
Admet Ext Hepatotoxic Applicability#Md
8.5352
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.120086
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.688691
Quantitative Estimate Of Drug Likeness（Qed）
0.662