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Herb: 12Ingredient: 1Target: 12Links: 24
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15464
- Core Entity Id
- 20355
- Source Entity Count
- 1
- Preferred Name
- Cryptopin
- Name En
- Pubchem Id
- 72616
- Smiles Canonical
- CN1CCC2=CC(=C(C=C2C(=O)CC3=C(C1)C4=C(C=C3)OCO4)OC)OC
- Molecular Formula
- C21H23NO5
- Molecular Weight
- 369.4170
- Inchikey
- XPOJSWHIKCNLEQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H23NO5/c1-22-7-6-14-9-19(24-2)20(25-3)10-15(14)17(23)8-13-4-5-18-21(16(13)11-22)27-12-26-18/h4-5,9-10H,6-8,11-12H2,1-3H3
- Isomeric Smiles
- CN1CCC2=CC(=C(C=C2C(=O)CC3=C(C1)C4=C(C=C3)OCO4)OC)OC
- Cas Id
- 482-74-6
- Ob Score
- 78.7426
- Mol Logp
- 2.8458
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8110
- Polar Surface Area
- 57.2300
- Molecular Volume
- 304.5800
- Alogp
- 3.1520
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cryptopin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cryptopin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cryptopin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cryptopin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cryptopin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cryptopine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cryptopine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cryptopine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cryptopine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
小果唐松草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO GUO TANG SONG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Smallfruit Meadowrue
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
482-74-6
Role
alias
Source
HERB_v2
Preferred
No
Name
482-74-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
482-74-6 (free base)
Role
alias
Source
itcmdb_public
Preferred
No
Name
482-74-6 (free base)
Role
alias
Source
HERB_v2
Preferred
No
Name
Cryptocavine
Role
alias
Source
HERB_v2
Preferred
No
Name
Cryptocavine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cryptopin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cryptopin
Role
alias
Source
HERB_v2
Preferred
No
Name
Cryptopine
Role
alias
Source
HERB_v2
Preferred
No
Name
Cryptopine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kryptocavin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kryptocavin
Role
alias
Source
HERB_v2
Preferred
No
Name
Kryptopine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kryptopine
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000737655
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000737655
Role
alias
Source
HERB_v2
Preferred
No
Name
MW13X5YK4A
Role
alias
Source
itcmdb_public
Preferred
No
Name
MW13X5YK4A
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-32984
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-32984
Role
alias
Source
itcmdb_public
Preferred
No
Name
罂粟;药用球果紫堇;白屈菜;鸦片;蓟罂粟;春荷青花;小叶球果紫堇;菊花黄连;荷包牡丹根;荷青花;罂粟壳
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YING SU;YAO YONG QIU GUO ZI JIN;BAI QU CAI;YA PIAN;JI YING SU;CHUN HE QING HUA;XIAO YE QIU GUO ZI JIN;JU HUA HUANG LIAN;HE BAO MU DAN GEN;HE QING HUA;YING SU KE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Opium Poppy ;Medicinal Fumaria ;Greater CeIandine ;Opium ;Mexican Pricklepoppy ;Vernal Hylomecon*;Fine-Ieaved Fumitory ;Yellowflower Corydalis ;Showy Bleedingheart Root ;Japanese Hylomecon;Opium Poppy Pericarp
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Cryptopine小果唐松草XIAO GUO TANG SONG CAOSmallfruit Meadowrue482-74-6482-74-6 (free base)CryptocavineKryptocavinKryptopineMLS000737655MW13X5YK4ANSC-32984罂粟;药用球果紫堇;白屈菜;鸦片;蓟罂粟;春荷青花;小叶球果紫堇;菊花黄连;荷包牡丹根;荷青花;罂粟壳YING SU;YAO YONG QIU GUO ZI JIN;BAI QU CAI;YA PIAN;JI YING SU;CHUN HE QING HUA;XIAO YE QIU GUO ZI JIN;JU HUA HUANG LIAN;HE BAO MU DAN GEN;HE QING HUA;YING SU KEOpium Poppy ;Medicinal Fumaria ;Greater CeIandine ;Opium ;Mexican Pricklepoppy ;Vernal Hylomecon*;Fine-Ieaved Fumitory ;Yellowflower Corydalis ;Showy Bleedingheart Root ;Japanese Hylomecon;Opium Poppy Pericarp
Cross References
Trusted external identifiers retained for this final record.
Cas
482-74-6
Herb
HBIN021791HBIN021792HBIN042678
Npass
NPC121400NPC303581
Tcmid
335664289
Tcmsp
MOL001460
Sym Map
SMIT01355SMIT03873
Tcm Id
1982619827222325422
Pub Chem
72616
Tcmbank
TCMBANKIN041572TCMBANKIN061320TCMBANKIN055527
Etcm Ingredient
Cryptopin
Itcmdb Generated
ITX-INGREDIENT-49A340D0A8FCITX-INGREDIENT-6DDC4BB547F2ITX-INGREDIENT-A75F2E3AC383ITX-INGREDIENT-3A9BF86453FE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.77842
Jx
1.73222
Jy
1.82125
Bic
0.7253
Cic
0.97646
Phi
5.07715
Sic
0.79463
Log D
3.148
Sc 0
27
Sc 1
30
Sc 2
43
Type
Other ingredients
Alog P
3.152
Chi 0
18.9659
Chi 1
13.1009
Chi 2
11.7193
In Ch I
InChI=1S/C21H23NO5/c1-22-7-6-14-9-19(24-2)20(25-3)10-15(14)17(23)8-13-4-5-18-21(16(13)11-22)27-12-26-18/h4-5,9-10H,6-8,11-12H2,1-3H3
Mol Wt
369.4170000000001
Pmi X
176.395
Cas Id
482-74-6
Energy
88.26
Sc 3 C
10
Sc 3 P
60
Smiles
CN1CCC2=CC(=C(C=C2C(=O)CC3=C(C1)C4=C(C=C3)OCO4)OC)OC
Zagreb
146
Chi 3 C
1.76595
Chi 3 P
10.3931
Chi V 0
15.8334
Chi V 1
8.97373
Chi V 2
6.8891
Kappa 1
20.28
Kappa 2
8.78853
Kappa 3
4.15999
Mol Log P
2.845800000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
101.727
Chi 3 Ch
0
Dipole X
-1.94195
Dipole Y
-3.60173
Dipole Z
-0.06121
Iac Mean
1.48605
In Ch Ikey
XPOJSWHIKCNLEQ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
78.74264578.7426452178.743
Suppress
0
Tcm Name
小果唐松草
Admet Bbb
-0.072
Chi V 3 C
0.88826
Chi V 3 P
5.19077
Es Sum D O
13.153
Es Sum T N
0
E Adj Equ
409.272
E Adj Mag
552.659
Hba Count
5
Hbd Count
0
Iac Total
74.3026
Jurs Rasa
0.79668
Jurs Rncg
0.1619
Jurs Rncs
2.94915
Jurs Rpcg
0.17889
Jurs Rpcs
0.82093
Jurs Rpsa
0.20331
Jurs Sasa
547.208
Jurs Tasa
435.955
Jurs Tpsa
111.253
Num Atoms
27
Num Bonds
30
Num Rings
4
Shadow Xy
102.632
Shadow Xz
53.3199
Shadow Yz
36.6668
Shadow Nu
3.1093
Tcm Name2
XIAO GUO TANG SONG CAO
V Adj Equ
299.071
V Adj Mag
354.413
Mol2 Path
/TCM_database/2007_3d_all/04290.mol2
Reference
6, 661, 5508
Chi V 3 Ch
0
Dipole Mag
4.09234
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
22.023
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.2815
Kappa 2 Am
7.49843
Kappa 3 Am
3.4226
Num Hdonors
0
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
7.568
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
6.399
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.065
Es Sum S Ch3
5.262
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.233
Jurs Dpsa 1
-3.77396
Jurs Dpsa 3
57.5046
Jurs Fnsa 1
0.50344
Jurs Fnsa 2
-1.07772
Jurs Fnsa 3
-0.07222
Jurs Fpsa 1
0.49655
Jurs Fpsa 2
0.46391
Jurs Fpsa 3
0.03287
Jurs Pnsa 1
275.491
Jurs Pnsa 2
-589.735
Jurs Pnsa 3
-39.5166
Jurs Ppsa 1
271.717
Jurs Ppsa 3
17.988
Jurs Wnsa 1
150.751
Jurs Wnsa 2
-322.708
Jurs Wnsa 3
-21.6238
Jurs Wpsa 1
148.686
Jurs Wpsa 3
9.84317
Num Pi Bonds
0
Tcm Name En
Smallfruit Meadowrue
Admet Psa 2 D
56.373
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
2.794
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
0
Admet Alog P98
3.152
Admet Ext Ppb
2.09858
Drug Likeness
0.811
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
3
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
6
Num Fragments
1
Num Hydrogens
23
Num Ring Bonds
24
Organic Count
27
Rad Of Gyration
4.09829
Shadow Xyfrac
0.61603
Shadow Xzfrac
0.65673
Shadow Yzfrac
0.68432
Strain Energy
57.08
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
369.158
Molecular Sasa
588.533
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
15.8885
Shadow Ylength
10.4855
Shadow Zlength
5.10997
Admet Bbb Level
2
Isomeric Smiles
CN1CCC2=CC(=C(C=C2C(=O)CC3=C(C1)C4=C(C=C3)OCO4)OC)OC
Molecular Savol
515.028
Molecule Weight
369.415369.45
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
0.729806
Admet Solubility
-4.918
Canonical Smiles
CN1CCC2=CC(=C(C=C2C(=O)CC3=C(C1)C4=C(C=C3)OCO4)OC)OC
Herb Alias Names
Cryptopine482-74-6CryptocavineKryptocavinKryptopineNSC-32984MW13X5YK4AMLS000737655482-74-6 (free base)
Minimized Energy
31.18
Molecular Weight
369.160
Molecular Volume
304.58
Molecular Weight
369.41
Molecule Formula
C21H23NO5
Num Macro Chains
0
Molecular Formula
C21H23NO5
Molecular Formula
C21H23NO5
Molecular Formula
C21H23NO5
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
27
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
62.7385
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.722
Admet Ext Hepatotoxic
-2.12895
Admet Unknown Alog P98
0
Molecular Surface Area
381.09
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
6
Molecular Polar Surface Area
57.23
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.106
Admet Ext Ppb Applicability#Md
9.05004
Fda Maximum Daily Dose (Fdamdd)
0.209
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.9377
Admet Ext Ppb Applicability#Mdpvalue
0.995953
Molecular Fractional Polar Surface Area
0.15
Admet Ext Hepatotoxic Applicability#Md
9.63201
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000031
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.185163
Quantitative Estimate Of Drug Likeness（Qed）
0.811