ITCMDBv1
IngredientID 51117

Crotonside

C10H13N5O5

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Herb: 2Ingredient: 1Target: 19Links: 23
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
51117
Core Entity Id
94128
Source Entity Count
1
Preferred Name
Crotonside
Name En
Pubchem Id
46874260
Smiles Canonical
C1=NC2=C(NC(=O)N=C2N1C3C(C(C(O3)CO)O)O)N
Molecular Formula
C10H13N5O5
Molecular Weight
283.2440
Inchikey
MIKUYHXYGGJMLM-UUOKFMHZSA-N
Inchi
InChI=1S/C10H13N5O5/c11-7-4-8(14-10(19)13-7)15(2-12-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
Isomeric Smiles
C1=NC2=C(NC(=O)N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
Cas Id
Ob Score
4.2848
Mol Logp
-2.6867
Num H Donors
5
Num H Acceptors
9
Num Rotatable Bonds
2
Drug Likeness
0.3980
Polar Surface Area
155.2200
Molecular Volume
199.6200
Alogp
-2.3800

Names

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

Name
Crotonoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Crotonoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Crotonoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Crotonoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Crotonoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Crotonside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Crotonside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Crotonside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Crotonside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Crotonside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoguanosine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoguanosine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isoguanosine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
isoguanosine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
巴豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BA DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Croton tiglium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Purging Croton
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,2-Dihydro-2-oxoadenosine
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Dihydro-2-oxoadenosine
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Dihydro-2-oxoadenosine
Role
alias
Source
TCMBank
Preferred
No
Name
1818-71-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
1818-71-9
Role
alias
Source
HERB_v2
Preferred
No
Name
1818-71-9
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hydroxyadenosine
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxyadenosine
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]-1H-purin-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purin-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-1H-purin-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-amino-9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
9H-Purin-2-ol, 6-amino-9-beta-D-ribofuranosyl-
Role
alias
Source
TCMBank
Preferred
No
Name
AC1OFDZ3
Role
alias
Source
TCMBank
Preferred
No
Name
Adenosine, 1,2-dihydro-2-oxo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Adenosine, 1,2-dihydro-2-oxo-
Role
alias
Source
TCMBank
Preferred
No
Name
Adenosine, 1,2-dihydro-2-oxo-
Role
alias
Source
HERB_v2
Preferred
No
Name
Adenosine, 2,3-dihydro-2-oxo-
Role
alias
Source
HERB_v2
Preferred
No
Name
Adenosine, 2,3-dihydro-2-oxo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08432
Role
alias
Source
TCMBank
Preferred
No
Name
Crotonosid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Crotonosid
Role
alias
Source
HERB_v2
Preferred
No
Name
Crotonoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Crotonoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Crotonoside
Role
alias
Source
TCMBank
Preferred
No
Name
Isoguanine riboside
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoguanine riboside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoguanine, 9-beta-D-ribofuranosyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Isoguanosine
Role
alias
Source
TCMBank
Preferred
No
Name
Isoguanosine
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoguanosine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoguanosine (7CI,8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Isoguanosine (VAN)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoguanosine (VAN)
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoguanosine (VAN) (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 12161
Role
alias
Source
TCMBank
Preferred
No
Name
PDSP1_000998
Role
alias
Source
TCMBank
Preferred
No
Name
PDSP2_000982
Role
alias
Source
TCMBank
Preferred
No
Name
STOCK1N-54578
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC04082270
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC4018123
Role
alias
Source
TCMBank
Preferred
No
Name
crotonside
Role
alias
Source
TCMBank
Preferred
No
Name
isoguanosine ZINC04082270
Role
alias
Source
TCMBank
Preferred
No
Name
3.泻下药(13-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
purgative medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.峻下逐水药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
drastic (purgative) water-expelling medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

CrotonosideIsoguanosine巴豆BA DOUCroton tigliumPurging Croton1,2-Dihydro-2-oxoadenosine1818-71-92-Hydroxyadenosine6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]-1H-purin-2-one6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purin-2-one6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-1H-purin-2-one6-amino-9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one9H-Purin-2-ol, 6-amino-9-beta-D-ribofuranosyl-AC1OFDZ3Adenosine, 1,2-dihydro-2-oxo-Adenosine, 2,3-dihydro-2-oxo-C08432CrotonosidIsoguanine ribosideIsoguanine, 9-beta-D-ribofuranosyl-Isoguanosine (7CI,8CI)Isoguanosine (VAN)Isoguanosine (VAN) (8CI)NSC 12161PDSP1_000998PDSP2_000982STOCK1N-54578ZINC04082270ZINC4018123isoguanosine ZINC040822703.泻下药(13-13)purgative medicinal3.峻下逐水药(7-7)drastic (purgative) water-expelling medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
1818-71-9
Hit
C0612
Herb
HBIN021755HBIN021757HBIN030787
Npass
NPC164665NPC260084
Tcmid
308294271
Tcmsp
MOL001630MOL001642
Sym Map
SMIT01353SMIT02683SMIT04015SMIT04025
Tcm Id
34255430
Pub Chem
4687426065085
Tcmbank
TCMBANKIN019669TCMBANKIN036956TCMBANKIN042130TCMBANKIN058458
Etcm Ingredient
CrotonosideCrotonsideisoguanosine
Itcmdb Generated
ITX-INGREDIENT-01B87A400D0DITX-INGREDIENT-3855C3127FD1ITX-INGREDIENT-414D93ADF05CITX-INGREDIENT-6303E87D868FITX-INGREDIENT-A12B7E0D7D14

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.02192
Jx
1.85189
Jy
2.01108
Bic
0.85067
Cic
0.299990.3
Phi
2.93906
Sic
0.93058
Log D
-1.601
Sc 0
20
Sc 1
22
Sc 2
33
Type
Other ingredients
Alog P
-2.38
Chi 0
14.4388
Chi 1
9.52407
Chi 2
8.908888.90889
In Ch I
InChI=1S/C10H13N5O5/c11-7-4-8(14-10(19)13-7)15(2-12-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
Mol Wt
283.244
Pmi X
126.831137.658
Energy
52.6767.68
Sc 3 C
9
Sc 3 P
47
Smiles
C1=NC2=C(NC(=O)N=C2N1C3C(C(C(O3)CO)O)O)NN1=C(N([H])[H])c(nc([H])n2[C@@]3([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])O[H])O3)c2N([H])C1=O[C@@]1([H])(n2c(N([H])C(=O)N=C3N([H])[H])c3nc2[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O1
Zagreb
110
37 Flag
37
Chi 3 C
1.62027
Chi 3 P
8.0103
Chi V 0
10.171
Chi V 1
5.8741
Chi V 2
4.5051
C Count
10
Kappa 1
14.9174
Kappa 2
5.65289
Kappa 3
2.49343
Mol Log P
-2.686699999999999
N Count
5
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
61.987
Chi 3 Ch
0
Dipole X
3.338674.69352
Dipole Y
3.954194.51827
Dipole Z
-3.047430.61783
Iac Mean
1.87638
In Ch Ikey
MIKUYHXYGGJMLM-UUOKFMHZSA-N
Is Chiral
0
Ob Score
4.2848241196.8286.8282906696.828291
Suppress
01
Tcm Name
巴豆
Chi V 3 C
0.62574
Chi V 3 P
3.275
Es Sum D O
11.315
Es Sum T N
0
E Adj Equ
278.124
E Adj Mag
398.93
Hba Count
4
Hbd Count
5
Iac Total
61.9207
Jurs Rasa
0.32570.3382
Jurs Rncg
0.135
Jurs Rncs
6.943337.03012
Jurs Rpcg
0.24635
Jurs Rpcs
2.67752.737
Jurs Rpsa
0.661790.67429
Jurs Sasa
437.139437.319
Jurs Tasa
142.439147.844
Jurs Tpsa
289.296294.88
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
69.981871.9573
Shadow Xz
39.437641.1256
Shadow Yz
29.203629.5339
Shadow Nu
2.381592.64724
Tcm Name2
BA DOU
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/1718.mol2/TCM_database/2007_3d_all/04272.mol2/TCM_database/3.泻下药(13-13)/3.峻下逐水药(7-7)/巴豆/Structures/isoguanosine.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
5.651836.85212
Es Sum Aa N
8.05
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
3.464
Es Sum S Oh
28.617
Es Sum Ss O
5.245
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.9955
Kappa 2 Am
4.52321
Kappa 3 Am
1.8935
Num Hdonors
5
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
1.054
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.11
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.836
Es Sum S Ch3
0
Es Sum S Nh2
5.544
Es Sum S Nh3
0
Es Sum Ss Nh
2.331
Es Sum Sss N
0
Jurs Dpsa 1
-160.35-173.572
Jurs Dpsa 3
110.609111.826
Jurs Fnsa 1
0.68340.69845
Jurs Fnsa 2
-1.99218-2.03603
Jurs Fnsa 3
-0.21487-0.21931
Jurs Fpsa 1
0.301540.31659
Jurs Fpsa 2
0.414960.43566
Jurs Fpsa 3
0.03640.03816
Jurs Pnsa 1
298.745305.445
Jurs Pnsa 2
-870.86-890.393
Jurs Pnsa 3
-93.926-95.9056
Jurs Ppsa 1
131.873138.395
Jurs Ppsa 3
15.9216.6835
Jurs Wnsa 1
130.593133.577
Jurs Wnsa 2
-380.687-389.385
Jurs Wnsa 3
-41.0587-41.9413
Jurs Wpsa 1
57.670760.4977
Jurs Wpsa 3
6.962097.29303
Num Pi Bonds
0
Tcm Name En
Croton tigliumPurging CrotonPurging Croton
Level1 Name
3.泻下药(13-13)
Level2 Name
3.峻下逐水药(7-7)
Admet Psa 2 D
155.96
Es Count Aa N
2
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
1
Es Count S Oh
3
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.483
Es Sum Ss Nh2
0
Es Sum Sss Ch
-4.919
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
5
Admet Alog P98
-2.38
Admet Ext Ppb
-21.9517
Drug Likeness
0.398
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
Es Count S Ch3
0
Es Count S Nh2
1
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
9
Num Fragments
1
Num Hydrogens
13
Num Ring Bonds
15
Organic Count
20
Rad Of Gyration
2.719882.72302
Shadow Xyfrac
0.6530.65828
Shadow Xzfrac
0.628450.7042
Shadow Yzfrac
0.656330.70724
Strain Energy
15.0229.37
Es Count Ss Ch2
1
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
283.092
Molecular Sasa
439.321
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.175912.484
Shadow Ylength
8.584458.97752
Shadow Zlength
4.599475.24186
Level1 Name En
purgative medicinal
Level2 Name En
drastic (purgative) water-expelling medicinal
Admet Bbb Level
4
Isomeric Smiles
C1=NC2=C(NC(=O)N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
Molecular Savol
387.712
Molecule Weight
283.28
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.86209
Admet Solubility
-0.361
Canonical Smiles
C1=NC2=C(NC(=O)N=C2N1C3C(C(C(O3)CO)O)O)N
Herb Alias Names
2-Hydroxyadenosine1818-71-9IsoguanosineIsoguanine ribosideCrotonosidAdenosine, 1,2-dihydro-2-oxo-1,2-Dihydro-2-oxoadenosineAdenosine, 2,3-dihydro-2-oxo-Isoguanosine (VAN)
Minimized Energy
37.6538.31
Molecular Weight
283.090
Molecular Volume
199.62201.68
Molecular Weight
283.24 g/mol283.241
Molecule Formula
C10H13N5O5
Num Macro Chains
0
Molecular Formula
C10H13N5O5
Molecular Formula
C10H13N5O5
Molecular Formula
C10H13N5O5
Num Rotatable Bonds
2
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1353.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
261.287
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-0.538
Admet Ext Hepatotoxic
-0.36382
Admet Unknown Alog P98
0
Molecular Surface Area
264.01
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
155.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.594
Admet Ext Ppb Applicability#Md
14.713
Fda Maximum Daily Dose (Fdamdd)
0.0110.013
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
19.587
Admet Ext Ppb Applicability#Mdpvalue
3e-06
Molecular Fractional Polar Surface Area
0.587
Admet Ext Hepatotoxic Applicability#Md
10.0316
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.08406
Quantitative Estimate Of Drug Likeness（Qed）
0.347