Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Meta-analysis: 12Target: 13Links: 37
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21866
- Core Entity Id
- 27489
- Source Entity Count
- 1
- Preferred Name
- Oin
- Name En
- Pubchem Id
- 154417
- Smiles Canonical
- CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2
- Molecular Formula
- C17H23NO3
- Molecular Weight
- 289.3750
- Inchikey
- RKUNBYITZUJHSG-PJPHBNEVSA-N
- Inchi
- InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16-/m1/s1
- Isomeric Smiles
- CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3
- Cas Id
- 51-55-8
- Ob Score
- 34.5279
- Mol Logp
- 1.9309
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8610
- Polar Surface Area
- 49.7700
- Molecular Volume
- 242.1500
- Alogp
- 1.7210
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hyoscyamine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Oin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Atropine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Atropine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Atropine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Atropine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hyoscyamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hyoscyamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hyoscyamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hyoscyamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hyoscyamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
OIN
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Oin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Oin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
atropine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
毛曼陀罗根;曼陀罗叶;洋金花;曼陀罗根;宁夏枸杞子;颠茄;欧曼陀罗根;毛曼陀罗叶;莨菪子;藏茄(山莨菪);马尿泡;枸杞子;曼陀罗叶;毛曼陀罗子;曼陀罗子;颠茄;枸杞子;莨菪子;莨菪叶;毛曼陀罗花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
洋金花;莨菪子;赛莨菪;莨菪子;枸杞子;毛曼陀罗子;欧曼陀罗根;欧曼陀罗根;宁夏枸杞子;曼陀罗叶;枸杞子;夏天无;颠茄;漏斗泡囊草;莨菪叶;天蓬子;毛曼陀罗花;宁夏枸杞子;颠茄;田朋子;赛莨菪
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO MAN TUO LUO GEN;MAN TUO LUO YE;YANG JIN HUA;MAN YOU LUO ZI;MAN TUO LUO GEN;NING XIA GOU QI ZI;DIAN QIE;OU MAN TUO LUO GEN;MAO MAN TUO LUO YE;LANG DANG ZI;ZANG QIE;MA NIAO PAO;GOU QI ZI;MAN TUO LUO YE;NING XIN GOU QI ZI;MAO MAN TUO LUO ZI;MAN TUO LUO ZI;DIAN QIE;LANG DANG ZI;LANG DANG YE;MAO MAN TUO LUO HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
YANG JIN HUA;LANG DANG ZI;MAN TOU LUO HUA;SAI LANG DANG;LANG DANG ZI;GOU QI ZI;MAO MAN TUO LUO ZI;OU MAN TUO LUO GEN;OU MAN TUO LUO GEN;NING XIA GOU QI ZI;MAN TUO LUO YE;GOU QI ZI;XIA TIAN WU;LUO DOU PAO NANG CAO;DIAN QIE;LOU DOU PAO NANG CAO;LANG DANG YE;TANG JIN HUA;MAN TOU LUO ZI;TIAN PENG ZI;MAN TOU LUO YE;MAO MAN TUO LUO HUA;NING XIA GOU QI ZI;DIAN QIE;TIAN PENG ZI;SAI LANG DANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hairy Datura Root;Hindu Datura Leaf ;Hindu Datura FIower ;Hindu Datura Root;Barbary Wolfberry Fruit;Common Atropa;Jimsonweed Root ;Hairy Datura Leaf ;BIack Henbane Seed;Tangut Anisodus;Tangut Przewalskia;Chinese WoIfberry Fruit;Hindu Datura Leaf;Hairy Datura Seed ;Hindu Datura Seed;Common Atropa;Black Henbane Seed;Black Henbane Leaf;Hairy Datura Flower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Hindu Datura Flower;Black Henbane Seed;Common Anisodus;Chinese Wolfberry Fruit;Hairy Datura Seed;Jimsonweed Root;Jimsonweed Root ;Barbary WoIfberry Frui t;Hindu Datura Leaf;Chinese WoIfberry Fruit;Decumbent Corydalis;Common Atropa;Funneled Physochlaina;Black Henbane Leaf;Chinese Atropanthe;Hairy Datura Flower;Barbary Wolfberry Fruit;Common Atropa;Chinese Atropanthe;Common Anisodus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Atropine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Atropine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Hyoscyamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,5S)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL (2R)-3-HYDROXY-2-PHENYLPROPANOATE
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-3-hydroxy-2-phenyl-propionic acid [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-3-hydroxy-2-phenylpropanoic acid [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2S)-3-hydroxy-2-phenylpropanoate
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-(-)-Hyoscyamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-(-)-Hyoscyamine
Role
alias
Source
HERB_v2
Preferred
No
Name
1-alpha-H,5-alpha-H-Tropan-3-alpha-ol, (-)-tropate (ester), sulfate (2:1)
Role
alias
Source
TCMBank
Preferred
No
Name
1-alpha-H,5-alpha-H-Tropan-3-alpha-ol, (-)-tropate (ester), sulfate (2:1)
Role
alias
Source
SymMap_v2
Preferred
No
Name
101-31-5
Role
alias
Source
TCMBank
Preferred
No
Name
101-31-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
101-31-5
Role
alias
Source
HERB_v2
Preferred
No
Name
101-31-5 (FREE BASE)
Role
alias
Source
TCMBank
Preferred
No
Name
51-55-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
51-55-8
Role
alias
Source
HERB_v2
Preferred
No
Name
55-48-1 (SULFATE(2:1))
Role
alias
Source
TCMBank
Preferred
No
Name
5934-50-9 (HCL)
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS012108
Role
alias
Source
TCMBank
Preferred
No
Name
Atropen
Role
alias
Source
HERB_v2
Preferred
No
Name
Atropen
Role
alias
Source
itcmdb_public
Preferred
No
Name
Atropin
Role
alias
Source
HERB_v2
Preferred
No
Name
Atropin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Atropinol
Role
alias
Source
HERB_v2
Preferred
No
Name
Atropinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
BPBio1_000337
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_000305
Role
alias
Source
TCMBank
Preferred
No
Name
Benzeneacetic acid, .alpha.-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, (.alpha.S)-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (alphaS)-, sulfate (2:1) (salt)
Role
alias
Source
TCMBank
Preferred
No
Name
Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (alphaS)-, sulfate (2:1) (salt)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Benzeneacetic acid, alpha-(hydroxymethyl)-, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (3(S)-endo)-, sulfate (2:1) (salt)
Role
alias
Source
TCMBank
Preferred
No
Name
Benzeneacetic acid, alpha-(hydroxymethyl)-, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (3(S)-endo)-, sulfate (2:1) (salt)
Role
alias
Source
SymMap_v2
Preferred
No
Name
C02046
Role
alias
Source
TCMBank
Preferred
No
Name
C17H23NO3.H2O4S
Role
alias
Source
SymMap_v2
Preferred
No
Name
C17H23NO3.H2O4S
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17486
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1697729
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1697729
Role
alias
Source
SymMap_v2
Preferred
No
Name
Cystospaz
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cystospaz
Role
alias
Source
HERB_v2
Preferred
No
Name
D00147
Role
alias
Source
TCMBank
Preferred
No
Name
Daturine
Role
alias
Source
HERB_v2
Preferred
No
Name
Daturine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Duboisine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Duboisine
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 210-644-6
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 210-644-6
Role
alias
Source
SymMap_v2
Preferred
No
Name
Egazil
Role
alias
Source
SymMap_v2
Preferred
No
Name
Egazil
Role
alias
Source
TCMBank
Preferred
No
Name
Eyesules
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eyesules
Role
alias
Source
HERB_v2
Preferred
No
Name
Hyoscyamine (L)
Role
alias
Source
TCMBank
Preferred
No
Name
Hyoscyamine (USP)
Role
alias
Source
TCMBank
Preferred
No
Name
Hyoscyamine Sulfate [USP]
Role
alias
Source
TCMBank
Preferred
No
Name
Hyoscyamine Sulfate [USP]
Role
alias
Source
SymMap_v2
Preferred
No
Name
Hyoscyamine sulfate
Role
alias
Source
SymMap_v2
Preferred
No
Name
Hyoscyamine sulfate
Role
alias
Source
TCMBank
Preferred
No
Name
Hyoscyamine sulfate (2:1)
Role
alias
Source
TCMBank
Preferred
No
Name
Hyoscyamine sulfate (2:1)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Hyoscyamine sulfate (2:1) (salt)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Hyoscyamine sulfate (2:1) (salt)
Role
alias
Source
TCMBank
Preferred
No
Name
Hyoscyamine sulfate anhydrous
Role
alias
Source
SymMap_v2
Preferred
No
Name
Hyoscyamine sulfate anhydrous
Role
alias
Source
TCMBank
Preferred
No
Name
Hyoscyamine sulphate
Role
alias
Source
TCMBank
Preferred
No
Name
Hyoscyamine sulphate
Role
alias
Source
SymMap_v2
Preferred
No
Name
Isopto-atropine
Role
alias
Source
HERB_v2
Preferred
No
Name
Isopto-atropine
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Hyoscyamine
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Hyoscyamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Tropine tropate
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Tropine tropate
Role
alias
Source
HERB_v2
Preferred
No
Name
LS-158068
Role
alias
Source
TCMBank
Preferred
No
Name
LS-158068
Role
alias
Source
SymMap_v2
Preferred
No
Name
Levsin sulfate
Role
alias
Source
SymMap_v2
Preferred
No
Name
Levsin sulfate
Role
alias
Source
TCMBank
Preferred
No
Name
NSC61808 (HCL)
Role
alias
Source
TCMBank
Preferred
No
Name
Nulev
Role
alias
Source
SymMap_v2
Preferred
No
Name
Nulev
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick3_000233
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick_273
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL34273
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL34273
Role
alias
Source
SymMap_v2
Preferred
No
Name
STOCK1N-53442
Role
alias
Source
TCMBank
Preferred
No
Name
TL8004024
Role
alias
Source
TCMBank
Preferred
No
Name
TL8004024
Role
alias
Source
SymMap_v2
Preferred
No
Name
Tropine tropate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tropine tropate
Role
alias
Source
HERB_v2
Preferred
No
Name
VJFQPODMEGSXHC-PGQIENJJSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
VJFQPODMEGSXHC-PGQIENJJSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenyl-propanoate
Role
alias
Source
TCMBank
Preferred
No
Name
[3(S)-endo]-alpha-(hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester
Role
alias
Source
TCMBank
Preferred
No
Name
dl-Hyoscyamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
dl-Hyoscyamine
Role
alias
Source
HERB_v2
Preferred
No
Name
dl-Tropyltropate
Role
alias
Source
itcmdb_public
Preferred
No
Name
dl-Tropyltropate
Role
alias
Source
HERB_v2
Preferred
No
Name
hyoscyamine
Role
alias
Source
HERB_v2
Preferred
No
Name
tropan-3alpha-yl (2S)-3-hydroxy-2-phenylpropanoate
Role
alias
Source
TCMBank
Preferred
No
Name
tropine, (-)-tropate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
HyoscyamineAtropine毛曼陀罗根;曼陀罗叶;洋金花;曼陀罗根;宁夏枸杞子;颠茄;欧曼陀罗根;毛曼陀罗叶;莨菪子;藏茄(山莨菪);马尿泡;枸杞子;曼陀罗叶;毛曼陀罗子;曼陀罗子;颠茄;枸杞子;莨菪子;莨菪叶;毛曼陀罗花洋金花;莨菪子;赛莨菪;莨菪子;枸杞子;毛曼陀罗子;欧曼陀罗根;欧曼陀罗根;宁夏枸杞子;曼陀罗叶;枸杞子;夏天无;颠茄;漏斗泡囊草;莨菪叶;天蓬子;毛曼陀罗花;宁夏枸杞子;颠茄;田朋子;赛莨菪MAO MAN TUO LUO GEN;MAN TUO LUO YE;YANG JIN HUA;MAN YOU LUO ZI;MAN TUO LUO GEN;NING XIA GOU QI ZI;DIAN QIE;OU MAN TUO LUO GEN;MAO MAN TUO LUO YE;LANG DANG ZI;ZANG QIE;MA NIAO PAO;GOU QI ZI;MAN TUO LUO YE;NING XIN GOU QI ZI;MAO MAN TUO LUO ZI;MAN TUO LUO ZI;DIAN QIE;LANG DANG ZI;LANG DANG YE;MAO MAN TUO LUO HUAYANG JIN HUA;LANG DANG ZI;MAN TOU LUO HUA;SAI LANG DANG;LANG DANG ZI;GOU QI ZI;MAO MAN TUO LUO ZI;OU MAN TUO LUO GEN;OU MAN TUO LUO GEN;NING XIA GOU QI ZI;MAN TUO LUO YE;GOU QI ZI;XIA TIAN WU;LUO DOU PAO NANG CAO;DIAN QIE;LOU DOU PAO NANG CAO;LANG DANG YE;TANG JIN HUA;MAN TOU LUO ZI;TIAN PENG ZI;MAN TOU LUO YE;MAO MAN TUO LUO HUA;NING XIA GOU QI ZI;DIAN QIE;TIAN PENG ZI;SAI LANG DANGHairy Datura Root;Hindu Datura Leaf ;Hindu Datura FIower ;Hindu Datura Root;Barbary Wolfberry Fruit;Common Atropa;Jimsonweed Root ;Hairy Datura Leaf ;BIack Henbane Seed;Tangut Anisodus;Tangut Przewalskia;Chinese WoIfberry Fruit;Hindu Datura Leaf;Hairy Datura Seed ;Hindu Datura Seed;Common Atropa;Black Henbane Seed;Black Henbane Leaf;Hairy Datura FlowerHindu Datura Flower;Black Henbane Seed;Common Anisodus;Chinese Wolfberry Fruit;Hairy Datura Seed;Jimsonweed Root;Jimsonweed Root ;Barbary WoIfberry Frui t;Hindu Datura Leaf;Chinese WoIfberry Fruit;Decumbent Corydalis;Common Atropa;Funneled Physochlaina;Black Henbane Leaf;Chinese Atropanthe;Hairy Datura Flower;Barbary Wolfberry Fruit;Common Atropa;Chinese Atropanthe;Common Anisodus(-)-Atropine(-)-Hyoscyamine(1R,5S)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL (2R)-3-HYDROXY-2-PHENYLPROPANOATE(2S)-3-hydroxy-2-phenyl-propionic acid [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester(2S)-3-hydroxy-2-phenylpropanoic acid [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2S)-3-hydroxy-2-phenylpropanoate(S)-(-)-Hyoscyamine1-alpha-H,5-alpha-H-Tropan-3-alpha-ol, (-)-tropate (ester), sulfate (2:1)101-31-5101-31-5 (FREE BASE)51-55-855-48-1 (SULFATE(2:1))5934-50-9 (HCL)AIDS012108AtropenAtropinAtropinolBPBio1_000337BSPBio_000305Benzeneacetic acid, .alpha.-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, (.alpha.S)-Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (alphaS)-, sulfate (2:1) (salt)Benzeneacetic acid, alpha-(hydroxymethyl)-, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (3(S)-endo)-, sulfate (2:1) (salt)C02046C17H23NO3.H2O4SCHEBI:17486CHEMBL1697729CystospazD00147DaturineDuboisineEINECS 210-644-6EgazilEyesulesHyoscyamine (L)Hyoscyamine (USP)Hyoscyamine Sulfate [USP]Hyoscyamine sulfateHyoscyamine sulfate (2:1)Hyoscyamine sulfate (2:1) (salt)Hyoscyamine sulfate anhydrousHyoscyamine sulphateIsopto-atropineL-HyoscyamineL-Tropine tropateLS-158068Levsin sulfateNSC61808 (HCL)NulevPrestwick3_000233Prestwick_273SCHEMBL34273STOCK1N-53442TL8004024Tropine tropateVJFQPODMEGSXHC-PGQIENJJSA-N[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenyl-propanoate[3(S)-endo]-alpha-(hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl esterdl-Hyoscyaminedl-Tropyltropatetropan-3alpha-yl (2S)-3-hydroxy-2-phenylpropanoatetropine, (-)-tropate
Cross References
Trusted external identifiers retained for this final record.
Cas
101-31-551-55-8
Hit
C1133
Herb
HBIN017334HBIN029811HBIN037892
Npass
NPC209773NPC84281
Tcmid
108712001
Tcmsp
MOL001552MOL002219MOL005406MOL009650
Sym Map
SMIT01286SMIT01449SMIT03947SMIT04509SMIT18672
Tcm Id
36296479
Pub Chem
15441717417436615318386637577646926931560
Tcmbank
TCMBANKIN027730TCMBANKIN031220TCMBANKIN050798TCMBANKIN052685
Drug Bank
DB00572
Etcm Ingredient
Hyoscyamineatropine
Itcmdb Generated
ITX-INGREDIENT-5946927437A4ITX-INGREDIENT-801D6B3A8193ITX-INGREDIENT-900FE4E71E29ITX-INGREDIENT-D9D35D0A6C76
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.78494
Jx
1.58056
Jy
1.6492
Bic
0.79601
Cic
0.60737
Phi
4.3811
Sic
0.86171
Log D
0.273
Sc 0
21
Sc 1
23
Sc 2
32
Type
Other ingredients
Alog P
1.721
Chi 0
14.8196
Chi 1
10.1859
Chi 2
8.97723
In Ch I
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16-/m1/s1InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16?
Mol Wt
289.375
Pmi X
99.206599.5664
Cas Id
51-55-8
Energy
56.0956.1
Sc 3 C
7
Sc 3 P
43
Smiles
C1([H])(OC(=O)[C@]([H])(C([H])([H])O[H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])[C@]([H])(C([H])([H])C3([H])[H])N(C([H])([H])[H])[C@@]3([H])C1([H])[H]CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3[C@@]12([H])N(C([H])([H])[H])[C@@]([H])(C([H])([H])C1([H])[H])C([H])([H])C(OC(=O)[C@@]([H])(C([H])([H])O[H])c3c([H])c([H])c([H])c([H])c3[H])([H])C2([H])[H]
Zagreb
110
Chi 3 C
1.26835
Chi 3 P
7.8303
Chi V 0
12.4426
Chi V 1
7.76956
Chi V 2
6.22666.22661
Kappa 1
15.879
Kappa 2
7.05078
Kappa 3
3.50459
Mol Log P
1.9309
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
80.815
Chi 3 Ch
0
Dipole X
-0.067820.3017
Dipole Y
-0.868310.71476
Dipole Z
-0.91428-1.92059
Iac Mean
1.40752
In Ch Ikey
RKUNBYITZUJHSG-PJPHBNEVSA-NRKUNBYITZUJHSG-VFSICIBPSA-N
Is Chiral
0
Ob Score
34.5278868745.9705817845.97058245.971
Suppress
01
Tcm Name
毛曼陀罗根;曼陀罗叶;洋金花;曼陀罗根;宁夏枸杞子;颠茄;欧曼陀罗根;毛曼陀罗叶;莨菪子;藏茄(山莨菪);马尿泡;枸杞子;曼陀罗叶;毛曼陀罗子;曼陀罗子;颠茄;枸杞子;莨菪子;莨菪叶;毛曼陀罗花洋金花;莨菪子;赛莨菪;莨菪子;枸杞子;毛曼陀罗子;欧曼陀罗根;欧曼陀罗根;宁夏枸杞子;曼陀罗叶;枸杞子;夏天无;颠茄;漏斗泡囊草;莨菪叶;天蓬子;毛曼陀罗花;宁夏枸杞子;颠茄;田朋子;赛莨菪
Admet Bbb
-0.42
Chi V 3 C
0.77152
Chi V 3 P
5.00683
Es Sum D O
12.362
Es Sum T N
0
E Adj Equ
281.523
E Adj Mag
384
Hba Count
2
Hbd Count
1
Iac Total
61.9313
Jurs Rasa
0.822010.82953
Jurs Rncg
0.2306
Jurs Rncs
10.32819.53744
Jurs Rpcg
0.5232
Jurs Rpcs
0.75821.64277
Jurs Rpsa
0.170460.17798
Jurs Sasa
465.562477.17
Jurs Tasa
386.2392.239
Jurs Tpsa
79.361284.9313
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
71.417673.1586
Shadow Xz
54.886855.6814
Shadow Yz
35.47435.6305
Shadow Nu
1.952872.04958
Tcm Name2
MAO MAN TUO LUO GEN;MAN TUO LUO YE;YANG JIN HUA;MAN YOU LUO ZI;MAN TUO LUO GEN;NING XIA GOU QI ZI;DIAN QIE;OU MAN TUO LUO GEN;MAO MAN TUO LUO YE;LANG DANG ZI;ZANG QIE;MA NIAO PAO;GOU QI ZI;MAN TUO LUO YE;NING XIN GOU QI ZI;MAO MAN TUO LUO ZI;MAN TUO LUO ZI;DIAN QIE;LANG DANG ZI;LANG DANG YE;MAO MAN TUO LUO HUAYANG JIN HUA;LANG DANG ZI;MAN TOU LUO HUA;SAI LANG DANG;LANG DANG ZI;GOU QI ZI;MAO MAN TUO LUO ZI;OU MAN TUO LUO GEN;OU MAN TUO LUO GEN;NING XIA GOU QI ZI;MAN TUO LUO YE;GOU QI ZI;XIA TIAN WU;LUO DOU PAO NANG CAO;DIAN QIE;LOU DOU PAO NANG CAO;LANG DANG YE;TANG JIN HUA;MAN TOU LUO ZI;TIAN PENG ZI;MAN TOU LUO YE;MAO MAN TUO LUO HUA;NING XIA GOU QI ZI;DIAN QIE;TIAN PENG ZI;SAI LANG DANG
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/4213.mol2/TCM_database/2003_3d_all/732.mol2
Reference
2, 658, 660, 5501, 5507, 5508658, 5501, 5507, 5508
Chi V 3 Ch
0
Dipole Mag
1.162482.12922
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
9.528
Es Sum Ss O
5.702
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.6967
Kappa 2 Am
6.26014
Kappa 3 Am
3.02553
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
9.376
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.82
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.294
Es Sum S Ch3
2.167
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.421
Jurs Dpsa 1
-309.053-328.39
Jurs Dpsa 3
43.09644.4131
Jurs Fnsa 1
0.831910.8441
Jurs Fnsa 2
-1.42554-1.44643
Jurs Fnsa 3
-0.08457-0.08468
Jurs Fpsa 1
0.155890.16808
Jurs Fpsa 2
0.080750.08706
Jurs Fpsa 3
0.0080.0084
Jurs Pnsa 1
387.307402.78
Jurs Pnsa 2
-663.675-690.188
Jurs Pnsa 3
-39.3704-40.4038
Jurs Ppsa 1
74.390178.2545
Jurs Ppsa 3
3.725614.00934
Jurs Wnsa 1
180.315192.194
Jurs Wnsa 2
-308.981-329.337
Jurs Wnsa 3
-18.3294-19.2795
Jurs Wpsa 1
35.496736.4323
Jurs Wpsa 3
1.73451.91313
Num Pi Bonds
0
Tcm Name En
Hairy Datura Root;Hindu Datura Leaf ;Hindu Datura FIower ;Hindu Datura Root;Barbary Wolfberry Fruit;Common Atropa;Jimsonweed Root ;Hairy Datura Leaf ;BIack Henbane Seed;Tangut Anisodus;Tangut Przewalskia;Chinese WoIfberry Fruit;Hindu Datura Leaf;Hairy Datura Seed ;Hindu Datura Seed;Common Atropa;Black Henbane Seed;Black Henbane Leaf;Hairy Datura FlowerHindu Datura Flower;Black Henbane Seed;Common Anisodus;Chinese Wolfberry Fruit;Hairy Datura Seed;Jimsonweed Root;Jimsonweed Root ;Barbary WoIfberry Frui t;Hindu Datura Leaf;Chinese WoIfberry Fruit;Decumbent Corydalis;Common Atropa;Funneled Physochlaina;Black Henbane Leaf;Chinese Atropanthe;Hairy Datura Flower;Barbary Wolfberry Fruit;Common Atropa;Chinese Atropanthe;Common Anisodus
Admet Psa 2 D
50.398
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.05
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.531
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
1.721
Admet Ext Ppb
-23.3936
Drug Likeness
0.861
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
4
Num Fragments
1
Num Hydrogens
23
Num Ring Bonds
15
Organic Count
21
Rad Of Gyration
3.349553.47104
Shadow Xyfrac
0.612740.62622
Shadow Xzfrac
0.566820.60059
Shadow Yzfrac
0.59560.6238
Strain Energy
19.5822.92
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
289.168
Molecular Sasa
491.975
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.751413.7847
Shadow Ylength
8.455368.49554
Shadow Zlength
6.725597.04159
Admet Bbb Level
2
Isomeric Smiles
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)C3=CC=CC=C3
Molecular Savol
426.043
Molecule Weight
289.38|289.41289.41
Num Atom Classes
19
Num Bridge Bonds
9
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.04876
Admet Solubility
-2.52
Canonical Smiles
CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3
Herb Alias Names
dl-Hyoscyamine51-55-8Tropine tropateAtropenAtropindl-TropyltropateAtropinolEyesulesIsopto-atropine
Minimized Energy
33.1836.51
Molecular Weight
289.170
Molecular Volume
242.15246.27
Molecular Weight
289.369289.37289.4 g/mol
Molecule Formula
C17H23NO3
Num Macro Chains
0
Molecular Formula
C17H23NO3
Molecular Formula
C17H23NO3
Molecular Formula
C17H23NO3
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1286.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
80.1479
Num Bridge Head Atoms
2
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.473
Admet Ext Hepatotoxic
-20.7674
Admet Unknown Alog P98
0
Molecular Surface Area
296.87
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
49.77
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.162
Admet Ext Ppb Applicability#Md
9.57561
Fda Maximum Daily Dose (Fdamdd)
0.9170.979
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.56797
Admet Ext Ppb Applicability#Mdpvalue
0.971186
Molecular Fractional Polar Surface Area
0.167
Admet Ext Hepatotoxic Applicability#Md
8.29128
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.209549
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.792337
Quantitative Estimate Of Drug Likeness（Qed）
0.861