ITCMDBv1
IngredientID 33835

(s)-stylopine

C19H17NO4

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Herb: 12Ingredient: 1Target: 12Links: 24
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
33835
Core Entity Id
40805
Source Entity Count
1
Preferred Name
(s)-stylopine
Name En
Pubchem Id
440583
Smiles Canonical
c1cc2c(c3c1C[C@H]1c4cc5c(cc4CCN1C3)OCO5)OCO2
Molecular Formula
C19H17NO4
Molecular Weight
323.3480
Inchikey
UXYJCYXWJGAKQY-HNNXBMFYSA-N
Inchi
InChI=1S/C19H17NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,6-7,15H,3-5,8-10H2/t15-/m0/s1
Isomeric Smiles
C1CN2CC3=C(C[C@@H]2C4=CC5=C(C=C41)OCO5)C=CC6=C3OCO6
Cas Id
84-39-9
Ob Score
51.1458
Mol Logp
2.7995
Num H Donors
0
Num H Acceptors
5
Num Rotatable Bonds
0
Drug Likeness
0.7450
Polar Surface Area
40.1600
Molecular Volume
245.2400
Alogp
3.2010

Names

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

Name
(-)-Tetrahydrocoptisine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(S)-Stylopine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-tetrahydrocoptisine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(?)-tetrahydrocoptisine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(S)-Stylopine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(s)-stylopine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(s)-stylopine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(−)-Tetrahydrocoptisine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(−)-Tetrahydrocoptisine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
tetrahydrocoptisine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
夏天无
Role
TCM_name
Source
TCMBank
Preferred
No
Name
延胡索
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIA TIAN WU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
YAN HU SUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Decumbent Corydalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
( inverted exclamation markA)- 2,3:9,10-Bis(methylenedioxy)berbine
Role
alias
Source
SymMap_v2
Preferred
No
Name
( inverted exclamation markA)-Stylopine
Role
alias
Source
SymMap_v2
Preferred
No
Name
( inverted exclamation markA)-Tetrahydrocoptisine
Role
alias
Source
SymMap_v2
Preferred
No
Name
(-)-Tetrahydrocoptisine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Tetrahydrocoptisine
Role
alias
Source
HERB_v2
Preferred
No
Name
(12bS)-6,7,12b,13-tetrahydro-2H,4H,10H-[1,3]dioxolo[4,5-g][1,3]dioxolo[4',5':7,8]isoquino[3,2-a]isoquinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
(12bS)-6,7,12b,13-tetrahydro-2H,4H,10H-[1,3]dioxolo[4,5-g][1,3]dioxolo[4',5':7,8]isoquino[3,2-a]isoquinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R)-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R)-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S)-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S)-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaene
Role
alias
Source
HERB_v2
Preferred
No
Name
(R,S)-Stylopine
Role
alias
Source
SymMap_v2
Preferred
No
Name
(S)-Stylopin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-Stylopin
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-Stylopine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-Stylopine
Role
alias
Source
HERB_v2
Preferred
No
Name
13a-alpha-BERBINE, 2,3:9,10-BIS(METHYLENEDIOXY)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
2,3:9,10-Bis(methylenedioxy)-13a-alpha-berbine
Role
alias
Source
SymMap_v2
Preferred
No
Name
2,3:9,10-Bis(methylenedioxy)-13a-alpha-berbine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3:9,10-Bis(methylenedioxy)-13a-alpha-berbine
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3:9,10-Bis(methylenedioxy)berbine
Role
alias
Source
SymMap_v2
Preferred
No
Name
4312-32-7
Role
alias
Source
SymMap_v2
Preferred
No
Name
4H-Bis(1,3)benzodioxolo(5,6-a:4',5'-g)quinolizine, 6,7,12b,13-tetrahydro- (9CI)
Role
alias
Source
SymMap_v2
Preferred
No
Name
4H-Bis(1,3)benzodioxolo(5,6-a:4',5'-g)quinolizine, 6,7,12b,13-tetrahydro-, (S)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
4H-Bis[1,3]benzodioxolo[5,6-a:4',5'-g]quinolizine, 6,7,12b,13-tetrahydro-, (.+/-.)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
4H-Bis[1,6-a:4',5'-g]quinolizine, 6,7,12b,13-tetrahydro-
Role
alias
Source
SymMap_v2
Preferred
No
Name
5,6,7,8,14,14a-hexahydro-2H,10H-1,3-dioxolano[4',5'-6,7]isoquinolino[2,1-b]1,3 -dioxoleno[4,5-h]isoquinoline
Role
alias
Source
SymMap_v2
Preferred
No
Name
5,7,17,19-TETRAOXA-13-AZAHEXACYCLO[11.11.0.0(2),(1)?.0?,?.0(1)?,(2)(3).0(1)?,(2)?]TETRACOSA-2(10),3,8,15(23),16(20),21-HEXAENE
Role
alias
Source
SymMap_v2
Preferred
No
Name
5,7,17,19-TETRAOXA-13-AZAHEXACYCLO[11.11.0.0(2),(1)?.0?,?.0(1)?,(2)(3).0(1)?,(2)?]TETRACOSA-2,4(8),9,15(23),16(20),21-HEXAENE
Role
alias
Source
SymMap_v2
Preferred
No
Name
5,7,17,19-TETRAOXA-13-AZAHEXACYCLO[11.11.0.0(2),(1)?.0?,?.0(1)?,(2)(3).0(1)?,(2)?]TETRACOSA-2,4(8),9,15,20,22-HEXAENE
Role
alias
Source
SymMap_v2
Preferred
No
Name
5963AB
Role
alias
Source
SymMap_v2
Preferred
No
Name
6,7,12b,13-Tetrahydro-4H-[1,3]dioxolo[4',5':7,8]isoquinolino[3,2-a][1,3]dioxolo[4,5-g]isoquinoline
Role
alias
Source
SymMap_v2
Preferred
No
Name
6,7,12b,13-Tetrahydro-4H-[1,3]dioxolo[4,5-g][1,3]dioxolo[4',5':7,8]isoquino[3,2-a]isoquinoline #
Role
alias
Source
SymMap_v2
Preferred
No
Name
6,7,12b,13-Tetrahydro-4H-bis[1,3]benzodioxolo[5,6-a:4',5'-g]quinolizine
Role
alias
Source
SymMap_v2
Preferred
No
Name
7461-02-01 00:00:00
Role
alias
Source
SymMap_v2
Preferred
No
Name
84-39-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
84-39-9
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-542/20643024
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L1N9M
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1Q6ZR8
Role
alias
Source
SymMap_v2
Preferred
No
Name
AK115154
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS000277992
Role
alias
Source
SymMap_v2
Preferred
No
Name
AX8042945
Role
alias
Source
SymMap_v2
Preferred
No
Name
Berbine, 2,3:9,10-bis(methylenedioxy)-, (+-)- (8CI)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Berbine, 2,3:9,10-bis(methylenedioxy)-, (.+/-.)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Berbine,3:9,10-bis(methylenedioxy)-, (.+-.)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:18285
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:18285
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3343660
Role
alias
Source
SymMap_v2
Preferred
No
Name
Chelidamine
Role
alias
Source
SymMap_v2
Preferred
No
Name
Coptisine, tetrahydro-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Coptisine, tetrahydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coptisine, tetrahydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
FT-0674667
Role
alias
Source
SymMap_v2
Preferred
No
Name
HY-N0924
Role
alias
Source
SymMap_v2
Preferred
No
Name
J0JS75Q12Z
Role
alias
Source
HERB_v2
Preferred
No
Name
J0JS75Q12Z
Role
alias
Source
itcmdb_public
Preferred
No
Name
KB-247351
Role
alias
Source
SymMap_v2
Preferred
No
Name
LS-43447
Role
alias
Source
SymMap_v2
Preferred
No
Name
MCULE-6929884363
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-003-873-294
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC 110382
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC 404529
Role
alias
Source
SymMap_v2
Preferred
No
Name
Oprea1_614048
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL433598
Role
alias
Source
SymMap_v2
Preferred
No
Name
ST023430
Role
alias
Source
SymMap_v2
Preferred
No
Name
STYLOPINE, (+/-)-(P)
Role
alias
Source
HERB_v2
Preferred
No
Name
STYLOPINE, (+/-)-(P)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stylopin
Role
alias
Source
HERB_v2
Preferred
No
Name
Stylopin
Role
alias
Source
SymMap_v2
Preferred
No
Name
Stylopin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stylopine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stylopine
Role
alias
Source
HERB_v2
Preferred
No
Name
Stylopine
Role
alias
Source
SymMap_v2
Preferred
No
Name
Stylopine (VAN)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Tetrahydrocoptisine
Role
alias
Source
SymMap_v2
Preferred
No
Name
UXYJCYXWJGAKQY-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
dl-Stylopine
Role
alias
Source
SymMap_v2
Preferred
No
Name
dl-Tetrahydrocoptisine
Role
alias
Source
SymMap_v2
Preferred
No
Name
l-Stylopine
Role
alias
Source
SymMap_v2
Preferred
No
Name
l-Stylopine
Role
alias
Source
itcmdb_public
Preferred
No
Name
l-Stylopine
Role
alias
Source
HERB_v2
Preferred
No
Name
l-Tetrahydrocoptisine
Role
alias
Source
HERB_v2
Preferred
No
Name
l-Tetrahydrocoptisine
Role
alias
Source
SymMap_v2
Preferred
No
Name
l-Tetrahydrocoptisine
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-Tetrahydrocoptisine(?)-tetrahydrocoptisine(−)-Tetrahydrocoptisinetetrahydrocoptisine夏天无延胡索XIA TIAN WUYAN HU SUODecumbent Corydalis( inverted exclamation markA)- 2,3:9,10-Bis(methylenedioxy)berbine( inverted exclamation markA)-Stylopine( inverted exclamation markA)-Tetrahydrocoptisine(12bS)-6,7,12b,13-tetrahydro-2H,4H,10H-[1,3]dioxolo[4,5-g][1,3]dioxolo[4',5':7,8]isoquino[3,2-a]isoquinoline(1R)-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaene(1S)-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaene(R,S)-Stylopine(S)-Stylopin13a-alpha-BERBINE, 2,3:9,10-BIS(METHYLENEDIOXY)-2,3:9,10-Bis(methylenedioxy)-13a-alpha-berbine2,3:9,10-Bis(methylenedioxy)berbine4312-32-74H-Bis(1,3)benzodioxolo(5,6-a:4',5'-g)quinolizine, 6,7,12b,13-tetrahydro- (9CI)4H-Bis(1,3)benzodioxolo(5,6-a:4',5'-g)quinolizine, 6,7,12b,13-tetrahydro-, (S)-4H-Bis[1,3]benzodioxolo[5,6-a:4',5'-g]quinolizine, 6,7,12b,13-tetrahydro-, (.+/-.)-4H-Bis[1,6-a:4',5'-g]quinolizine, 6,7,12b,13-tetrahydro-5,6,7,8,14,14a-hexahydro-2H,10H-1,3-dioxolano[4',5'-6,7]isoquinolino[2,1-b]1,3 -dioxoleno[4,5-h]isoquinoline5,7,17,19-TETRAOXA-13-AZAHEXACYCLO[11.11.0.0(2),(1)?.0?,?.0(1)?,(2)(3).0(1)?,(2)?]TETRACOSA-2(10),3,8,15(23),16(20),21-HEXAENE5,7,17,19-TETRAOXA-13-AZAHEXACYCLO[11.11.0.0(2),(1)?.0?,?.0(1)?,(2)(3).0(1)?,(2)?]TETRACOSA-2,4(8),9,15(23),16(20),21-HEXAENE5,7,17,19-TETRAOXA-13-AZAHEXACYCLO[11.11.0.0(2),(1)?.0?,?.0(1)?,(2)(3).0(1)?,(2)?]TETRACOSA-2,4(8),9,15,20,22-HEXAENE5963AB6,7,12b,13-Tetrahydro-4H-[1,3]dioxolo[4',5':7,8]isoquinolino[3,2-a][1,3]dioxolo[4,5-g]isoquinoline6,7,12b,13-Tetrahydro-4H-[1,3]dioxolo[4,5-g][1,3]dioxolo[4',5':7,8]isoquino[3,2-a]isoquinoline #6,7,12b,13-Tetrahydro-4H-bis[1,3]benzodioxolo[5,6-a:4',5'-g]quinolizine7461-02-01 00:00:0084-39-9AC-542/20643024AC1L1N9MAC1Q6ZR8AK115154AKOS000277992AX8042945Berbine, 2,3:9,10-bis(methylenedioxy)-, (+-)- (8CI)Berbine, 2,3:9,10-bis(methylenedioxy)-, (.+/-.)-Berbine,3:9,10-bis(methylenedioxy)-, (.+-.)-CHEBI:18285CHEMBL3343660ChelidamineCoptisine, tetrahydro-FT-0674667HY-N0924J0JS75Q12ZKB-247351LS-43447MCULE-6929884363MolPort-003-873-294NSC 110382NSC 404529Oprea1_614048SCHEMBL433598ST023430STYLOPINE, (+/-)-(P)StylopinStylopineStylopine (VAN)UXYJCYXWJGAKQY-UHFFFAOYSA-Ndl-Stylopinedl-Tetrahydrocoptisinel-Stylopinel-Tetrahydrocoptisine

Cross References

Trusted external identifiers retained for this final record.

Cas
84-39-9
Hit
C0578
Herb
HBIN044681HBIN046064HBIN046065
Npass
NPC234392NPC268214NPC31311
Tcmid
2104532023
Tcmsp
MOL001476
Sym Map
SMIT03885SMIT17895SMIT19495SMIT19946
Pub Chem
440583697545
Tcmbank
TCMBANKIN009078TCMBANKIN039933
Etcm Ingredient
tetrahydrocoptisine
Itcmdb Generated
ITX-INGREDIENT-0E2F7F3741FEITX-INGREDIENT-23D95BE65DA6ITX-INGREDIENT-DDB971925881ITX-INGREDIENT-EA6119318CF4

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.20082
Jx
1.39608
Jy
1.4623
Bic
0.62402
Cic
1.38413
Phi
2.74755
Sic
0.69811
Log D
3.139
Sc 0
24
Sc 1
29
Sc 2
44
Type
Other ingredients
Alog P
3.201
Chi 0
15.673
Chi 1
11.8653
Chi 2
11.1752
In Ch I
InChI=1S/C19H17NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,6-7,15H,3-5,8-10H2/t15-/m0/s1InChI=1S/C19H17NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,6-7,15H,3-5,8-10H2/t15-/m1/s1
Mol Wt
323.3480000000001
Pmi X
101.567
Cas Id
84-39-9
Energy
64.39
Sc 3 C
10
Sc 3 P
66
Smiles
c1([H])c([H])c(C([H])([H])[C@@]([H])(c(c([H])c(OC([H])([H])O2)c2c3[H])c3C([H])([H])C4([H])[H])N4C5([H])[H])c5c(OC([H])([H])O6)c16
Zagreb
146
Chi 3 C
1.54433
Chi 3 P
10.5975
Chi V 0
13.2096
Chi V 1
8.43481
Chi V 2
6.7817
Kappa 1
15.0963
Kappa 2
5.75
Kappa 3
2.33333
Mol Log P
2.799500000000001
Sc 3 Ch
0
Version
v1v1,v2v2
Alog P Mr
87.035
Chi 3 Ch
0
Dipole X
0.96013
Dipole Y
-0.076
Dipole Z
-0.4472
Iac Mean
1.49907
In Ch Ikey
UXYJCYXWJGAKQY-HNNXBMFYSA-NUXYJCYXWJGAKQY-OAHLLOKOSA-N
Is Chiral
0
Ob Score
51.1458028251.146
Suppress
0
Tcm Name
夏天无延胡索
Admet Bbb
0.217
Chi V 3 C
0.82404
Chi V 3 P
5.61609
Es Sum D O
0
Es Sum T N
0
E Adj Equ
406.645
E Adj Mag
568.43
Hba Count
4
Hbd Count
0
Iac Total
61.4621
Jurs Rasa
0.79056
Jurs Rncg
0.17427
Jurs Rncs
4.25751
Jurs Rpcg
0.19138
Jurs Rpcs
9.70708
Jurs Rpsa
0.20943
Jurs Sasa
478.428
Jurs Tasa
378.23
Jurs Tpsa
100.198
Num Atoms
24
Num Bonds
29
Num Rings
6
Shadow Xy
85.5157
Shadow Xz
50.235
Shadow Yz
26.9955
Shadow Nu
3.82886
Tcm Name2
XIA TIAN WUYAN HU SUO
V Adj Equ
271.407
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/8289.mol2/TCM_database/2007_3d_all/21061.mol2
Reference
2, 6, 55082,6
Chi V 3 Ch
0
Dipole Mag
1.06189
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
0
Es Sum Ss O
22.395
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.5216
Kappa 2 Am
4.87671
Kappa 3 Am
1.90991
Num Hdonors
0
Num Chains
0
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.595
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
9.041
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
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.55
Jurs Dpsa 1
-88.1221
Jurs Dpsa 3
56.6395
Jurs Fnsa 1
0.59209
Jurs Fnsa 2
-1.07335
Jurs Fnsa 3
-0.07642
Jurs Fpsa 1
0.4079
Jurs Fpsa 2
0.33803
Jurs Fpsa 3
0.04197
Jurs Pnsa 1
283.275
Jurs Pnsa 2
-513.521
Jurs Pnsa 3
-36.559
Jurs Ppsa 1
195.153
Jurs Ppsa 3
20.0804
Jurs Wnsa 1
135.527
Jurs Wnsa 2
-245.683
Jurs Wnsa 3
-17.4909
Jurs Wpsa 1
93.3668
Jurs Wpsa 3
9.60705
Num Pi Bonds
0
Tcm Name En
Decumbent Corydalis
Admet Psa 2 D
39.072
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
0
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.685
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.399
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
3.201
Admet Ext Ppb
-0.339586
Drug Likeness
0.745
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
0
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
17
Num Ring Bonds
29
Organic Count
24
Rad Of Gyration
4.05041
Shadow Xyfrac
0.64409
Shadow Xzfrac
0.79023
Shadow Yzfrac
0.77851
Strain Energy
42.64
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
323.116
Molecular Sasa
500.473
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.6013
Shadow Ylength
8.51008
Shadow Zlength
4.07465
Admet Bbb Level
1
Isomeric Smiles
C1CN2CC3=C(C[C@@H]2C4=CC5=C(C=C41)OCO5)C=CC6=C3OCO6C1CN2CC3=C(C[C@H]2C4=CC5=C(C=C41)OCO5)C=CC6=C3OCO6
Molecular Savol
440.543
Molecule Weight
323.37
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.74182
Admet Solubility
-5.373
Canonical Smiles
C1CN2CC3=C(CC2C4=CC5=C(C=C41)OCO5)C=CC6=C3OCO6
Herb Alias Names
Stylopine84-39-9l-TetrahydrocoptisineCHEBI:18285(-)-Tetrahydrocoptisine(12bS)-6,7,12b,13-tetrahydro-2H,4H,10H-[1,3]dioxolo[4,5-g][1,3]dioxolo[4',5':7,8]isoquino[3,2-a]isoquinoline(1S)-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaene2,3:9,10-Bis(methylenedioxy)-13a-alpha-berbineSTYLOPINE, (+/-)-(P)
Minimized Energy
21.75
Molecular Weight
323.120
Molecular Volume
245.24
Molecular Weight
323.343
Num Macro Chains
0
Molecular Formula
C19H17NO4
Molecular Formula
C19H17NO4
Molecular Formula
C19H17NO4
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
35.8993
Num Bridge Head Atoms
0
Num Chain Assemblies
0
Num Meso Stereo Atoms
0
Molecular Solubility
-2.912
Admet Ext Hepatotoxic
2.2359
Admet Unknown Alog P98
0
Molecular Surface Area
285.48
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
40.16
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.071
Admet Ext Ppb Applicability#Md
10.2243
Fda Maximum Daily Dose (Fdamdd)
0.928
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.3989
Admet Ext Ppb Applicability#Mdpvalue
0.841751
Molecular Fractional Polar Surface Area
0.14
Admet Ext Hepatotoxic Applicability#Md
9.21661
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001223
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.351388
Quantitative Estimate Of Drug Likeness（Qed）
0.745