ITCMDBv1
IngredientID 30783

Fumarine

C20H19NO5

Back to Browse

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
Herb: 12Ingredient: 1Reference: 4Target: 12Links: 28
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30783
Core Entity Id
37397
Source Entity Count
1
Preferred Name
Fumarine
Name En
Pubchem Id
4970
Smiles Canonical
CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3
Molecular Formula
C20H19NO5
Molecular Weight
353.3740
Inchikey
GPTFURBXHJWNHR-UHFFFAOYSA-N
Inchi
InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3
Isomeric Smiles
CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3
Cas Id
130-86-9
Ob Score
53.7500
Mol Logp
2.5573
Num H Donors
0
Num H Acceptors
6
Num Rotatable Bonds
0
Drug Likeness
0.7260
Polar Surface Area
53.9900
Molecular Volume
278.8500
Alogp
2.9530

Names

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

Name
Fumarine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fumarine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Fumarine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fumarine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Protopine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Protopine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Protopine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Protopine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Protopine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
延胡索
Role
TCM_name
Source
TCMBank
Preferred
No
Name
烟锅草;全叶延胡索;马尾连;延胡索(元胡);硬水黄连;长矩延胡索;苦地丁;白屈菜;小果唐松草;东北延胡索;蓟罂粟;大枣;灰绿延胡索;夏天无;南天竹子;罂粟;对叶元胡;尖距紫堇;护心胆;瓣蕊唐松草;大叶唐松草;狭序唐松草;金丝马尾连;齿瓣延胡索
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YAN GUO CAO;QUAN YE YAN HU SUO;MA WEI LIAN;YAN HU SUO;YAN HU SUO,YING SU;YING SHUI HUANG LIAN;CHANG JU YAN HU SUO;KU DI DING;BAI QU CAI;XIAO GUO TANG SONG CAO;DONG BEI YAN HU SUO;JI YING SU;DA ZAO;HUI LV YAN HU SUO;XIA TIAN WU;NAN TIAN ZHU ZI;YING SU;DUI YE YUAN HU;JIAN JU ZI JIN;BAN RUI TANG SONG CAO;DA YE TANG SONG CAO;XIA XU TANG SONG CAO;JIN SI MA WEI LIAN;CHI BAN YAN HU SUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
East-Asia Low Meadowrue;Creeping Corydalis;Manyleaf Meadowrue;Yanhusuo;Slim-top Meadowrue;Longspur Corydalis*;Bunge Corydalis;Greater Celandine;Smallfruit Meadowrue;Amur Corydalis;Mexican Pricklepoppy;Chinese Date;Greyish-green Corydalis;Decumbent Corydalis;Common Nandina Fruit;Opium Poppy;Ledeour Corydalis*;Sharpspur Corydalis;Petalformed Meadowrue;Faber Meadowrue;Narrowraceme Meadowrue;Gold-enthread Meadowrue;Toothedpetal Corydalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
YAN HU SUO
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
130-86-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
130-86-9
Role
alias
Source
TCMBank
Preferred
No
Name
130-86-9
Role
alias
Source
HERB_v2
Preferred
No
Name
14-METHYL-7,9,20,22-TETRAOXA-14-AZAPENTACYCLO[15.7.0.0?,(1)(2).0?,(1)?.0(1)?,(2)(3)]TETRACOSA-1(24),4,6(10),11,17,19(23)-HEXAEN-2-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
24240-05-9
Role
alias
Source
TCMBank
Preferred
No
Name
4,6,7,14-Tetrahydro-5-methyl-bis(1,3)benzodioxolo(4,5-c-5',6'-g)azecin-13(5H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-methyl-5,7,8,15-tetrahydrobis[1,3]benzodioxolo[5,6-c:5',6'-g]azecin-14(6h)-one
Role
alias
Source
TCMBank
Preferred
No
Name
6164-47-2 (HCL)
Role
alias
Source
TCMBank
Preferred
No
Name
7,13a-Secoberbin-13a-one, 7-methyl-2,3:10,11-bis(methylenedioxy)-
Role
alias
Source
TCMBank
Preferred
No
Name
7,13a-Secoberbin-13a-one, 7-methyl-2,3:9,10-bis(methylenedioxy)-
Role
alias
Source
HERB_v2
Preferred
No
Name
7,13a-Secoberbin-13a-one, 7-methyl-2,3:9,10-bis(methylenedioxy)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,13a-Secoberbin-13a-one, 7-methyl-2,3:9,10-bis(methylenedioxy)-
Role
alias
Source
TCMBank
Preferred
No
Name
7-Methyl-2,3:9,10-bis(methylenedioxy)-7,13a-secoberbin-13a-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-methyl-2,3:9,10-bis[methylenebis(oxy)]-7,13a-secoberbin-13a-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-methyl-6,8,9,16-tetrahydrobis[1,3]benzodioxolo[4,5-c:5',6'-g]azecin-15(7H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L4H3I
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6P91
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_001550
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-62909
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-040935
Role
alias
Source
TCMBank
Preferred
No
Name
Alk-3
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50377937
Role
alias
Source
TCMBank
Preferred
No
Name
Biflorine
Role
alias
Source
HERB_v2
Preferred
No
Name
Biflorine
Role
alias
Source
TCMBank
Preferred
No
Name
Biflorine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bis(1,3)benzodioxolo(5,6-c:5',6'-g)azecin-14(6H)-one, 5,7,8,15-tetrahydro-6-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Bis[1,3]benzodioxolo[4,5-c:5',6'-g]azecin-13(5H)-one, 4,6,7,14-tetrahydro-5-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
C05189
Role
alias
Source
TCMBank
Preferred
No
Name
C20H19NO5
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16415
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:16415
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:16415
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL486179
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4F3162
Role
alias
Source
TCMBank
Preferred
No
Name
Corydinine
Role
alias
Source
HERB_v2
Preferred
No
Name
Corydinine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Corydinine
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID00178935
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-999-6
Role
alias
Source
TCMBank
Preferred
No
Name
Fumarine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fumarine
Role
alias
Source
HERB_v2
Preferred
No
Name
HSCI1_000268
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 3527
Role
alias
Source
TCMBank
Preferred
No
Name
Hypercorine
Role
alias
Source
HERB_v2
Preferred
No
Name
Hypercorine
Role
alias
Source
itcmdb_public
Preferred
No
Name
MCULE-2865552640
Role
alias
Source
TCMBank
Preferred
No
Name
Macleyine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Macleyine
Role
alias
Source
HERB_v2
Preferred
No
Name
Macleyine
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-028-610-216
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017389-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00142402-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00385257-01_C20H19NO5_1,3-Benzodioxolo[5,6-c][1,3]benzodioxolo[5,6-g]azecin-14(6H)-one, 5,7,8,15-tetrahydro-6-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_718853
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_722246
Role
alias
Source
TCMBank
Preferred
No
Name
Protopin
Role
alias
Source
HERB_v2
Preferred
No
Name
Protopin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pseudoprotopine
Role
alias
Source
TCMBank
Preferred
No
Name
ST036759
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00339
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC31502517
Role
alias
Source
TCMBank
Preferred
No
Name
protopine
Role
alias
Source
HERB_v2
Preferred
No
Name
protopine
Role
alias
Source
TCMBank
Preferred
No
Name
protopine
Role
alias
Source
itcmdb_public
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Protopine延胡索烟锅草;全叶延胡索;马尾连;延胡索(元胡);硬水黄连;长矩延胡索;苦地丁;白屈菜;小果唐松草;东北延胡索;蓟罂粟;大枣;灰绿延胡索;夏天无;南天竹子;罂粟;对叶元胡;尖距紫堇;护心胆;瓣蕊唐松草;大叶唐松草;狭序唐松草;金丝马尾连;齿瓣延胡索YAN GUO CAO;QUAN YE YAN HU SUO;MA WEI LIAN;YAN HU SUO;YAN HU SUO,YING SU;YING SHUI HUANG LIAN;CHANG JU YAN HU SUO;KU DI DING;BAI QU CAI;XIAO GUO TANG SONG CAO;DONG BEI YAN HU SUO;JI YING SU;DA ZAO;HUI LV YAN HU SUO;XIA TIAN WU;NAN TIAN ZHU ZI;YING SU;DUI YE YUAN HU;JIAN JU ZI JIN;BAN RUI TANG SONG CAO;DA YE TANG SONG CAO;XIA XU TANG SONG CAO;JIN SI MA WEI LIAN;CHI BAN YAN HU SUOEast-Asia Low Meadowrue;Creeping Corydalis;Manyleaf Meadowrue;Yanhusuo;Slim-top Meadowrue;Longspur Corydalis*;Bunge Corydalis;Greater Celandine;Smallfruit Meadowrue;Amur Corydalis;Mexican Pricklepoppy;Chinese Date;Greyish-green Corydalis;Decumbent Corydalis;Common Nandina Fruit;Opium Poppy;Ledeour Corydalis*;Sharpspur Corydalis;Petalformed Meadowrue;Faber Meadowrue;Narrowraceme Meadowrue;Gold-enthread Meadowrue;Toothedpetal CorydalisYAN HU SUO130-86-914-METHYL-7,9,20,22-TETRAOXA-14-AZAPENTACYCLO[15.7.0.0?,(1)(2).0?,(1)?.0(1)?,(2)(3)]TETRACOSA-1(24),4,6(10),11,17,19(23)-HEXAEN-2-ONE24240-05-94,6,7,14-Tetrahydro-5-methyl-bis(1,3)benzodioxolo(4,5-c-5',6'-g)azecin-13(5H)-one6-methyl-5,7,8,15-tetrahydrobis[1,3]benzodioxolo[5,6-c:5',6'-g]azecin-14(6h)-one6164-47-2 (HCL)7,13a-Secoberbin-13a-one, 7-methyl-2,3:10,11-bis(methylenedioxy)-7,13a-Secoberbin-13a-one, 7-methyl-2,3:9,10-bis(methylenedioxy)-7-Methyl-2,3:9,10-bis(methylenedioxy)-7,13a-secoberbin-13a-one7-methyl-2,3:9,10-bis[methylenebis(oxy)]-7,13a-secoberbin-13a-one7-methyl-6,8,9,16-tetrahydrobis[1,3]benzodioxolo[4,5-c:5',6'-g]azecin-15(7H)-oneAC1L4H3IAC1Q6P91ACon1_001550AI3-62909AIDS-040935Alk-3BDBM50377937BiflorineBis(1,3)benzodioxolo(5,6-c:5',6'-g)azecin-14(6H)-one, 5,7,8,15-tetrahydro-6-methyl-Bis[1,3]benzodioxolo[4,5-c:5',6'-g]azecin-13(5H)-one, 4,6,7,14-tetrahydro-5-methyl-C05189C20H19NO5CHEBI:16415CHEMBL486179CTK4F3162CorydinineDTXSID00178935EINECS 204-999-6HSCI1_000268HSDB 3527HypercorineMCULE-2865552640MacleyineMolPort-028-610-216NCGC00017389-01NCGC00142402-01NCGC00385257-01_C20H19NO5_1,3-Benzodioxolo[5,6-c][1,3]benzodioxolo[5,6-g]azecin-14(6H)-one, 5,7,8,15-tetrahydro-6-methyl-Oprea1_718853Oprea1_722246ProtopinPseudoprotopineST036759TNP00339ZINC315025178.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
130-86-924240-05-9
Herb
HBIN026829HBIN040936
Npass
NPC308267NPC86469
Tcmid
10877179691804323665
Tcmsp
MOL000787MOL004226
Sym Map
SMIT01582SMIT01850SMIT03311SMIT06184
Tcm Id
1110211205112061155133981339914652153015413154141590315904159051590615916186051860618706187071870818709187102349923500235012350223503
Pub Chem
4970
Tcmbank
TCMBANKIN019327TCMBANKIN054707TCMBANKIN061354
Etcm Ingredient
Protopine
Itcmdb Generated
ITX-INGREDIENT-021D1362A942ITX-INGREDIENT-25531D4BFE0DITX-INGREDIENT-371992C108A1ITX-INGREDIENT-4A32E8A8D592

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.49969
Jx
1.539621.55026
Jy
1.615781.61884
Bic
0.67179
Cic
1.20074
Phi
3.879813.90231
Sic
0.74454
Log D
2.9374.57
Sc 0
26
Sc 1
30
Sc 2
44
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
2.9534.57
Chi 0
17.673
Chi 1
12.6867
Chi 2
11.8337
In Ch I
InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3
Mol Wt
353.3740000000001
Pmi X
144.665156.259
Cas Id
130-86-9
Energy
106.4109.73
Sc 3 C
10
Sc 3 P
62
Smiles
CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3c12c(OC([H])([H])O1)c([H])c(C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])c(c(OC([H])([H])O3)c3c([H])c4[H])c4C([H])([H])C5=O)c5c2[H]c12c(OC([H])([H])O1)c([H])c3c(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])c(c(OC([H])([H])O4)c4c([H])c5[H])c5C([H])([H])C3=O)c2[H]
Zagreb
148
37 Flag
37
Chi 3 C
1.76595
Chi 3 P
10.4942
Chi V 0
14.540514.6706
Chi V 1
8.734589.04876
Chi V 2
6.887377.24756
C Count
21
Kappa 1
18.0556
Kappa 2
7.43801
Kappa 3
3.4464
Mol Log P
2.557300000000001
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
94.56894.747
Chi 3 Ch
0
Dipole X
-0.709551.15025
Dipole Y
-0.95945-1.66416
Dipole Z
-0.063240.11543
Iac Mean
1.386891.51943
In Ch Ikey
GPTFURBXHJWNHR-UHFFFAOYSA-N
Is Chiral
0
Ob Score
53.7559.2625045859.26250559.263
Suppress
0
Tcm Name
延胡索烟锅草;全叶延胡索;马尾连;延胡索(元胡);硬水黄连;长矩延胡索;苦地丁;白屈菜;小果唐松草;东北延胡索;蓟罂粟;大枣;灰绿延胡索;夏天无;南天竹子;罂粟;对叶元胡;尖距紫堇;护心胆;瓣蕊唐松草;大叶唐松草;狭序唐松草;金丝马尾连;齿瓣延胡索
Admet Bbb
-0.1330.419
Chi V 3 C
0.888260.95333
Chi V 3 P
5.17985.44797
Es Sum D O
13.08513.099
Es Sum T N
0
E Adj Equ
415.72
E Adj Mag
568.43
Hba Count
5
Hbd Count
0
Iac Total
63.79768.3746
Jurs Rasa
0.752370.7546
Jurs Rncg
0.151960.1611
Jurs Rncs
3.842743.93564
Jurs Rpcg
0.16460.17006
Jurs Rpcs
0.657210.71562
Jurs Rpsa
0.245390.24762
Jurs Sasa
510.74514.351
Jurs Tasa
384.268388.133
Jurs Tpsa
126.218126.472
Num Atoms
26
Num Bonds
30
Num Rings
5
Shadow Xy
94.621994.9688
Shadow Xz
54.447556.7423
Shadow Yz
33.692336.3389
Shadow Nu
3.057433.22657
Tcm Name2
YAN GUO CAO;QUAN YE YAN HU SUO;MA WEI LIAN;YAN HU SUO;YAN HU SUO,YING SU;YING SHUI HUANG LIAN;CHANG JU YAN HU SUO;KU DI DING;BAI QU CAI;XIAO GUO TANG SONG CAO;DONG BEI YAN HU SUO;JI YING SU;DA ZAO;HUI LV YAN HU SUO;XIA TIAN WU;NAN TIAN ZHU ZI;YING SU;DUI YE YUAN HU;JIAN JU ZI JIN;BAN RUI TANG SONG CAO;DA YE TANG SONG CAO;XIA XU TANG SONG CAO;JIN SI MA WEI LIAN;CHI BAN YAN HU SUO
V Adj Equ
292.241
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/7070.mol2/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/延胡索/structure/Protopine.mol2
Reference
2, 658, 5364, 5501, 5508
Chi V 3 Ch
0
Dipole Mag
1.502311.81021
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
22.14122.21
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.110516.1476
Kappa 2 Am
6.261446.2833
Kappa 3 Am
2.796662.8085
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.6427.732
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
6.6466.931
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.0860.104
Es Sum S Ch3
2.0782.245
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
02.241
Jurs Dpsa 1
-114.638-211.96
Jurs Dpsa 3
64.334968.3855
Jurs Fnsa 1
0.612220.70604
Jurs Fnsa 2
-1.27291-1.38473
Jurs Fnsa 3
-0.08545-0.09403
Jurs Fpsa 1
0.293950.38777
Jurs Fpsa 2
0.288870.39372
Jurs Fpsa 3
0.038930.04051
Jurs Pnsa 1
312.689363.155
Jurs Pnsa 2
-650.122-712.236
Jurs Pnsa 3
-43.64-48.3608
Jurs Ppsa 1
151.195198.051
Jurs Ppsa 3
20.024720.6949
Jurs Wnsa 1
159.703186.789
Jurs Wnsa 2
-332.044-366.339
Jurs Wnsa 3
-22.2887-24.8744
Jurs Wpsa 1
101.15377.7675
Jurs Wpsa 3
10.299710.5697
Num Pi Bonds
0
Tcm Name En
East-Asia Low Meadowrue;Creeping Corydalis;Manyleaf Meadowrue;Yanhusuo;Slim-top Meadowrue;Longspur Corydalis*;Bunge Corydalis;Greater Celandine;Smallfruit Meadowrue;Amur Corydalis;Mexican Pricklepoppy;Chinese Date;Greyish-green Corydalis;Decumbent Corydalis;Common Nandina Fruit;Opium Poppy;Ledeour Corydalis*;Sharpspur Corydalis;Petalformed Meadowrue;Faber Meadowrue;Narrowraceme Meadowrue;Gold-enthread Meadowrue;Toothedpetal CorydalisYAN HU SUO
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
Admet Psa 2 D
53.02156.373
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
3.0783.541
Es Sum Ss Nh2
0
Es Sum Sss Ch
00.468
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
56
Num H Donors
0
Admet Alog P98
2.9534.57
Admet Ext Ppb
1.758044.75474
Drug Likeness
0.726
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
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
01
Es Sum Sssss P
0
Num Hacceptors
6
Num Fragments
1
Num Hydrogens
1920
Num Ring Bonds
28
Organic Count
26
Rad Of Gyration
4.134454.18488
Shadow Xyfrac
0.579520.60899
Shadow Xzfrac
0.659940.66803
Shadow Yzfrac
0.680460.69711
Strain Energy
63.9867.05
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
01
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
352.131353.126
Molecular Sasa
549.646552.923
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
16.11516.3157
Shadow Ylength
10.13199.55786
Shadow Zlength
5.056665.27077
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
12
Isomeric Smiles
CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3
Molecular Savol
483.76485.947
Molecule Weight
353.372353.4
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
56
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.922806-1.71046
Admet Solubility
-5.072-6.483
Canonical Smiles
CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3
Herb Alias Names
protopine130-86-9CorydinineBiflorineMacleyineProtopinHypercorine7,13a-Secoberbin-13a-one, 7-methyl-2,3:9,10-bis(methylenedioxy)-CHEBI:16415
Minimized Energy
42.4242.68
Molecular Weight
353.130
Molecular Volume
278.85282.28
Molecular Weight
352.38353.369353.37
Molecule Formula
C20H19NO5
Num Macro Chains
0
Molecular Formula
C20H19NO5
Molecular Formula
C20H19NO5C21H20O5
Molecular Formula
C20H19NO5
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
62.738567.6134
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.941-4.469
Admet Ext Hepatotoxic
-0.0225030.784937
Admet Unknown Alog P98
0
Molecular Surface Area
329.24336
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
12
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
56
Molecular Polar Surface Area
53.9957.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.1140.122
Admet Ext Ppb Applicability#Md
10.032910.2796
Fda Maximum Daily Dose (Fdamdd)
0.225
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.372815.9003
Admet Ext Ppb Applicability#Mdpvalue
0.8229170.896733
Molecular Fractional Polar Surface Area
0.1630.17
Admet Ext Hepatotoxic Applicability#Md
10.394310.9853
Admet Ext Cyp2 D6 Applicability#Mdpvalue
00.000124
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0064950.035445
Quantitative Estimate Of Drug Likeness（Qed）
0.726