Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 12Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20612
- Core Entity Id
- 26092
- Source Entity Count
- 1
- Preferred Name
- Noskapin
- Name En
- Pubchem Id
- 262535
- Smiles Canonical
- C=C1O[C@H]([C@H]2c3c(c(C)c4c(c3OC)OCO4)CCN2C)c2ccc(OC)c(OC)c21
- Molecular Formula
- C22H23NO7
- Molecular Weight
- 413.4260
- Inchikey
- AKNNEGZIBPJZJG-MSOLQXFVSA-N
- Inchi
- InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3
- Isomeric Smiles
- CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3
- Cas Id
- Ob Score
- 40.6620
- Mol Logp
- 2.8818
- Num H Donors
- 0
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7090
- Polar Surface Area
- 58.6200
- Molecular Volume
- 346.7700
- Alogp
- 3.8820
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gnoscopine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gnoscopine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gnoscopine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gnoscopine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gnoscopine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Noscapine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Noscapine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Noscapine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Noskapin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Noskapin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Noskapin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
longatin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
鸦片
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YA PIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Opium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-3-(2-Methyl-6,7-methylendioxy-8-methoxy-1-isochinolyl)-6,7-dimethoxyphthalid
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Narcotine
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-alpha-Norcotine
Role
alias
Source
TCMBank
Preferred
No
Name
(3R)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3R)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-isobenzofuran-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3S)-3-[(5R)-6-methyl-4-(methyloxy)-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-bis(methyloxy)-2-benzofuran-1(3H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-isobenzofuran-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(S,R)-Noscapine
Role
alias
Source
TCMBank
Preferred
No
Name
(S,R)-Noscapine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S,R)-Noscapine
Role
alias
Source
HERB_v2
Preferred
No
Name
.beta.-Narcotine
Role
alias
Source
TCMBank
Preferred
No
Name
1(3H)-Isobenzofuranone,6,7-dimethoxy-3-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo(4,5-g)-isoquinolin-5-yl),(S-(R*,S*))-
Role
alias
Source
TCMBank
Preferred
No
Name
10421-76-8
Role
alias
Source
HERB_v2
Preferred
No
Name
10421-76-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
128-62-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
128-62-1
Role
alias
Source
HERB_v2
Preferred
No
Name
128-62-1
Role
alias
Source
TCMBank
Preferred
No
Name
1368-39-4
Role
alias
Source
TCMBank
Preferred
No
Name
363960_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
4-27-00-06838 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
5-(6,7-Dimethoxyphthalidyl)-5,6,7,8-tetrahydro-4-methoxy-8-methyl-1,3-dioxolo(4,5-g)isoquinoline
Role
alias
Source
TCMBank
Preferred
No
Name
5-[(1S)-4,5-dimethoxy-3-methylidene-1H-2-benzofuran-1-yl]-4-methoxy-6,9-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
Role
alias
Source
TCMBank
Preferred
No
Name
567-86-2
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-Dimethoxy-3-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3h-isobenzofuran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-Dimethoxy-3-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3h-isobenzofuran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-dimethoxy-3-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)isobenzofuran-1(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-dimethoxy-3-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)isobenzofuran-1(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-dimethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-dimethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-dimethoxy-3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1,3-dihydro-2-benzofuran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-dimethoxy-3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1,3-dihydro-2-benzofuran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6035-40-1
Role
alias
Source
HERB_v2
Preferred
No
Name
6035-40-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Methoxyhydrastin
Role
alias
Source
TCMBank
Preferred
No
Name
8055-18-3
Role
alias
Source
TCMBank
Preferred
No
Name
8057-19-0
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSW29
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS011873
Role
alias
Source
TCMBank
Preferred
No
Name
BIM-0048054.P001
Role
alias
Source
TCMBank
Preferred
No
Name
BPBio1_000382
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0099933
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_000346
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002113
Role
alias
Source
TCMBank
Preferred
No
Name
C09592
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-128-62-1
Role
alias
Source
TCMBank
Preferred
No
Name
CBMicro_048259
Role
alias
Source
TCMBank
Preferred
No
Name
Capval
Role
alias
Source
itcmdb_public
Preferred
No
Name
Capval
Role
alias
Source
HERB_v2
Preferred
No
Name
Coscopin
Role
alias
Source
HERB_v2
Preferred
No
Name
Coscopin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coscopin
Role
alias
Source
TCMBank
Preferred
No
Name
Coscopin (VAN)
Role
alias
Source
TCMBank
Preferred
No
Name
D01036
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-899-2
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 3372
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001549
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004117
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006685
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001613
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_000872
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001549
Role
alias
Source
TCMBank
Preferred
No
Name
L-alpha-2-Methyl-8-methoxy-6,7-methylenedioxy-1-(6,7-dimethoxy-3-phthalidyl)-1,2,3,4-tetrahydroisoquinaline
Role
alias
Source
TCMBank
Preferred
No
Name
L-alpha-Narcotine
Role
alias
Source
TCMBank
Preferred
No
Name
L-alpha-Noscapine
Role
alias
Source
TCMBank
Preferred
No
Name
Longactin
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac-N-9007
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac0_000840
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000069475
Role
alias
Source
TCMBank
Preferred
No
Name
Methoxyhydrastine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methoxyhydrastine
Role
alias
Source
HERB_v2
Preferred
No
Name
Methoxyhydrastine
Role
alias
Source
TCMBank
Preferred
No
Name
NARCOTINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
NARCOTINE
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00015757-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016388-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017174-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017174-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00023230-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_004322
Role
alias
Source
TCMBank
Preferred
No
Name
NSC121869
Role
alias
Source
TCMBank
Preferred
No
Name
Narcompren
Role
alias
Source
HERB_v2
Preferred
No
Name
Narcompren
Role
alias
Source
itcmdb_public
Preferred
No
Name
Narcosine
Role
alias
Source
HERB_v2
Preferred
No
Name
Narcosine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Narcotine (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Noscapina [INN-Spanish]
Role
alias
Source
TCMBank
Preferred
No
Name
Noscapine
Role
alias
Source
TCMBank
Preferred
No
Name
Noscapine (JP15/USP/INN)
Role
alias
Source
TCMBank
Preferred
No
Name
Noscapine (TN)
Role
alias
Source
TCMBank
Preferred
No
Name
Noscapine [BAN:INN:JAN]
Role
alias
Source
TCMBank
Preferred
No
Name
Noscapinum [INN-Latin]
Role
alias
Source
TCMBank
Preferred
No
Name
Noskapin
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick0_000563
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick1_000563
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick2_000563
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick3_000563
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick_959
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066644.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000059119
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_001053
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_002565
Role
alias
Source
TCMBank
Preferred
No
Name
ST055757
Role
alias
Source
TCMBank
Preferred
No
Name
STK054401
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000987
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000527
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_000456
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_001276
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001069
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00034
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00110
Role
alias
Source
TCMBank
Preferred
No
Name
Terbenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Terbenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Tocris-1697
Role
alias
Source
TCMBank
Preferred
No
Name
Tusscapine
Role
alias
Source
HERB_v2
Preferred
No
Name
Tusscapine
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Gnoscopine
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Gnoscopine
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Narcotine
Role
alias
Source
TCMBank
Preferred
No
Name
dl-Narcotine
Role
alias
Source
itcmdb_public
Preferred
No
Name
dl-Narcotine
Role
alias
Source
HERB_v2
Preferred
No
Name
gnoscopine
Role
alias
Source
TCMBank
Preferred
No
Name
noscapine
Role
alias
Source
HERB_v2
Preferred
No
Name
noscapine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
GnoscopineNoscapinelongatin鸦片YA PIANOpium(-)-3-(2-Methyl-6,7-methylendioxy-8-methoxy-1-isochinolyl)-6,7-dimethoxyphthalid(-)-Narcotine(-)-alpha-Norcotine(3R)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one(3R)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-isobenzofuran-1-one(3S)-3-[(5R)-6-methyl-4-(methyloxy)-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-bis(methyloxy)-2-benzofuran-1(3H)-one(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-isobenzofuran-1-one(S,R)-Noscapine.beta.-Narcotine1(3H)-Isobenzofuranone,6,7-dimethoxy-3-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo(4,5-g)-isoquinolin-5-yl),(S-(R*,S*))-10421-76-8128-62-11368-39-4363960_ALDRICH4-27-00-06838 (Beilstein Handbook Reference)5-(6,7-Dimethoxyphthalidyl)-5,6,7,8-tetrahydro-4-methoxy-8-methyl-1,3-dioxolo(4,5-g)isoquinoline5-[(1S)-4,5-dimethoxy-3-methylidene-1H-2-benzofuran-1-yl]-4-methoxy-6,9-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline567-86-26,7-Dimethoxy-3-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3h-isobenzofuran-1-one6,7-dimethoxy-3-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)isobenzofuran-1(3H)-one6,7-dimethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one6,7-dimethoxy-3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1,3-dihydro-2-benzofuran-1-one6035-40-18-Methoxyhydrastin8055-18-38057-19-0AC1NSW29AIDS011873BIM-0048054.P001BPBio1_000382BRN 0099933BSPBio_000346BSPBio_002113C09592CAS-128-62-1CBMicro_048259CapvalCoscopinCoscopin (VAN)D01036EINECS 204-899-2HSDB 3372KBio2_001549KBio2_004117KBio2_006685KBio3_001613KBioGR_000872KBioSS_001549L-alpha-2-Methyl-8-methoxy-6,7-methylenedioxy-1-(6,7-dimethoxy-3-phthalidyl)-1,2,3,4-tetrahydroisoquinalineL-alpha-NarcotineL-alpha-NoscapineLongactinLopac-N-9007Lopac0_000840MLS000069475MethoxyhydrastineNARCOTINENCGC00015757-01NCGC00016388-01NCGC00017174-01NCGC00017174-02NCGC00023230-02NCI60_004322NSC121869NarcomprenNarcosineNarcotine (8CI)Noscapina [INN-Spanish]Noscapine (JP15/USP/INN)Noscapine (TN)Noscapine [BAN:INN:JAN]Noscapinum [INN-Latin]Prestwick0_000563Prestwick1_000563Prestwick2_000563Prestwick3_000563Prestwick_959SDCCGMLS-0066644.P001SMR000059119SPBio_001053SPBio_002565ST055757STK054401Spectrum2_000987Spectrum3_000527Spectrum4_000456Spectrum5_001276Spectrum_001069TNP00034TNP00110TerbenolTocris-1697Tusscapinealpha-Gnoscopinealpha-Narcotinedl-Narcotine
Cross References
Trusted external identifiers retained for this final record.
Cas
128-62-11368-39-4
Hit
C0256
Herb
HBIN015621HBIN028264HBIN033490HBIN036350HBIN037412HBIN037413
Npass
NPC119818NPC202771NPC244300
Tcmid
15258254418901
Tcmsp
MOL009327MOL009330
Sym Map
SMIT10472SMIT10475SMIT15662SMIT16805
Tcm Id
2040523241232422904
Pub Chem
2625352751964544
Tcmbank
TCMBANKIN004419TCMBANKIN061352
Etcm Ingredient
Gnoscopine
Itcmdb Generated
ITX-INGREDIENT-5348BD4763CEITX-INGREDIENT-CE630FB38D2BITX-INGREDIENT-D957A8A7CA93
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.05502
Jx
1.64205
Jy
1.73843
Bic
0.752
Cic
0.89917
Phi
5.22427
Sic
0.8185
Log D
2.972
Sc 0
31
Sc 1
35
Sc 2
53
Type
Other ingredients
Alog P
3.882
Chi 0
21.8611
Chi 1
15.0108
Chi 2
13.4988
In Ch I
InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1
Mol Wt
413.4260000000003
Pmi X
240.74
Energy
102.71
Sc 3 C
14
Sc 3 P
82
Smiles
C1([H])([H])Oc(c(C([H])([H])[H])c(C([H])([H])C([H])([H])N(C([H])([H])[H])[C@@]2([H])[C@@]3([H])OC(=C([H])[H])c(c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c4[H])c34)c2c5OC([H])([H])[H])c5O1CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3
Zagreb
176
Chi 3 C
2.11643
Chi 3 P
12.8487
Chi V 0
18.5345
Chi V 1
10.3127
Chi V 2
8.01762
Kappa 1
22.7755
Kappa 2
8.98184
Kappa 3
3.49791
Mol Log P
2.881800000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
116.152
Chi 3 Ch
0
Dipole X
3.19996
Dipole Y
2.28839
Dipole Z
-0.56238
Iac Mean
1.47986
In Ch Ikey
AKNNEGZIBPJZJG-MSOLQXFVSA-NAKNNEGZIBPJZJG-UHFFFAOYSA-N
Is Chiral
0
Ob Score
40.66240.6621183453.286844153.286844; 40.66211853.287
Suppress
0
Tcm Name
鸦片
Admet Bbb
0.145
Chi V 3 C
1.09176
Chi V 3 P
6.59044
Es Sum D O
0
Es Sum T N
0
E Adj Equ
520.358
E Adj Mag
713.16
Hba Count
6
Hbd Count
0
Iac Total
85.8321
Jurs Rasa
0.89703
Jurs Rncg
0.13515
Jurs Rncs
1.44813
Jurs Rpcg
0.13398
Jurs Rpcs
6.66633
Jurs Rpsa
0.10296
Jurs Sasa
592.077
Jurs Tasa
531.116
Jurs Tpsa
60.9608
Num Atoms
31
Num Bonds
35
Num Rings
5
Shadow Xy
116.558
Shadow Xz
56.1854
Shadow Yz
34.487
Shadow Nu
3.24815
Tcm Name2
YA PIAN
V Adj Equ
361.756
V Adj Mag
429.05
Mol2 Path
/TCM_database/2003_3d_all/3519.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.97401
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
35.016
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.7833
Kappa 2 Am
7.79243
Kappa 3 Am
2.93163
Num Hdonors
0
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
3.95
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
8.741
Es Sum Aas N
0
Es Sum D Ch2
4.171
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.576
Es Sum S Ch3
9.131
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.301
Jurs Dpsa 1
45.5522
Jurs Dpsa 3
49.0658
Jurs Fnsa 1
0.46153
Jurs Fnsa 2
-1.18338
Jurs Fnsa 3
-0.04606
Jurs Fpsa 1
0.53846
Jurs Fpsa 2
0.63794
Jurs Fpsa 3
0.03681
Jurs Pnsa 1
273.262
Jurs Pnsa 2
-700.647
Jurs Pnsa 3
-27.2679
Jurs Ppsa 1
318.815
Jurs Ppsa 3
21.7978
Jurs Wnsa 1
161.792
Jurs Wnsa 2
-414.837
Jurs Wnsa 3
-16.1447
Jurs Wpsa 1
188.763
Jurs Wpsa 3
12.906
Num Pi Bonds
0
Tcm Name En
Opium
Admet Psa 2 D
56.933
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
6
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.982
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.373
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
0
Admet Alog P98
3.882
Admet Ext Ppb
0.789437
Drug Likeness
0.709
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
10
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
5
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
8
Num Fragments
1
Num Hydrogens
27
Num Ring Bonds
25
Organic Count
31
Rad Of Gyration
4.06421
Shadow Xyfrac
0.7217
Shadow Xzfrac
0.69463
Shadow Yzfrac
0.6936
Strain Energy
54.9
Es Count Ss Ch2
3
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
425.184
Molecular Sasa
636.634
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.2088
Shadow Ylength
9.96392
Shadow Zlength
4.99016
Admet Bbb Level
1
Isomeric Smiles
CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3
Molecular Savol
555.236
Molecule Weight
413.46
Num Atom Classes
31
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
0.352754
Admet Solubility
-5.726
Canonical Smiles
CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3
Herb Alias Names
10421-76-86,7-Dimethoxy-3-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3h-isobenzofuran-1-onedl-Narcotinealpha-Gnoscopine6,7-dimethoxy-3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1,3-dihydro-2-benzofuran-1-one6035-40-1(S,R)-Noscapine6,7-dimethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one6,7-dimethoxy-3-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)isobenzofuran-1(3H)-one
Minimized Energy
47.81
Molecular Weight
425.180
Molecular Volume
346.77
Molecular Weight
413.42 g/mol425.474
Molecule Formula
C23H25NO6
Num Macro Chains
0
Molecular Formula
C24H27NO6
Molecular Formula
C22H23NO7C24H27NO6
Molecular Formula
C22H23NO7
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
31
Num Explicit Bonds
35
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
47.9607
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-4.31
Admet Ext Hepatotoxic
-0.09477
Admet Unknown Alog P98
0
Molecular Surface Area
434.58
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
7
Molecular Polar Surface Area
58.62
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.075
Admet Ext Ppb Applicability#Md
11.1481
Fda Maximum Daily Dose (Fdamdd)
0.462
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.0607
Admet Ext Ppb Applicability#Mdpvalue
0.410431
Molecular Fractional Polar Surface Area
0.134
Admet Ext Hepatotoxic Applicability#Md
13.1126
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
1e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.733