ITCMDBv1
IngredientID 16208

Dasycarpamin

C17H21NO4

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Herb: 4Ingredient: 1Target: 12Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16208
Core Entity Id
21185
Source Entity Count
1
Preferred Name
Dasycarpamin
Name En
Pubchem Id
12305721
Smiles Canonical
COc1ccc2c(OC)c(/C=C/C(C)C)c(O)nc2c1OC
Molecular Formula
C17H21NO4
Molecular Weight
303.3580
Inchikey
AUSFEFKKBMKUEI-VOTSOKGWSA-N
Inchi
InChI=1S/C17H21NO4/c1-10(2)6-7-12-15(21-4)11-8-9-13(20-3)16(22-5)14(11)18-17(12)19/h6,8-9H,7H2,1-5H3,(H,18,19)
Isomeric Smiles
CC(=CCC1=C(C2=C(C(=C(C=C2)OC)OC)NC1=O)OC)C
Cas Id
38695-41-9
Ob Score
42.1430
Mol Logp
3.0626
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
5
Drug Likeness
0.8620
Polar Surface Area
60.8100
Molecular Volume
259.6500
Alogp
3.9260

Names

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

Name
Preskimmianine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dasycarpamin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dasycarpamin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dasycarpamin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dasycarpamin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dasycarpamin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Preskimmianine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Preskimmianine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Preskimmianine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Preskimmianine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
preskimmianine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
白鲜皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI XIAN PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Densefruit Pittany Root-bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
38695-41-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
38695-41-9
Role
alias
Source
HERB_v2
Preferred
No
Name
4,7,8-Trimethoxy-3-(3-methyl-2-butenyl)quinolin-2(1H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,7,8-Trimethoxy-3-(3-methyl-2-butenyl)quinolin-2(1H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4,7,8-trimethoxy-3-(3-methylbut-2-enyl)-1H-quinolin-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,7,8-trimethoxy-3-(3-methylbut-2-enyl)-1H-quinolin-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762223
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762223
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL487794
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL487794
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Preskimmianine白鲜皮BAI XIAN PIDensefruit Pittany Root-bark38695-41-94,7,8-Trimethoxy-3-(3-methyl-2-butenyl)quinolin-2(1H)-one4,7,8-trimethoxy-3-(3-methylbut-2-enyl)-1H-quinolin-2-oneAKOS040762223CHEMBL487794

Cross References

Trusted external identifiers retained for this final record.

Cas
38695-41-9
Herb
HBIN022710HBIN040721
Npass
NPC205924NPC66815
Tcmid
17835260464662
Tcmsp
MOL006235MOL006268
Sym Map
SMIT07884SMIT07915
Pub Chem
123057216325017
Tcmbank
TCMBANKIN028643TCMBANKIN042372
Etcm Ingredient
Dasycarpaminpreskimmianine
Itcmdb Generated
ITX-INGREDIENT-16AF05A2F3B9ITX-INGREDIENT-7E6CCDD35F2DITX-INGREDIENT-CE8003314DAD

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.75444
Jx
2.67975
Jy
2.82576
Bic
0.76893
Cic
0.70499
Phi
5.25972
Sic
0.84191
Log D
3.926
Sc 0
22
Sc 1
23
Sc 2
32
Type
Other ingredients
Alog P
3.926
Chi 0
16.2756
Chi 1
10.5276
Chi 2
9.06563
In Ch I
InChI=1S/C17H21NO4/c1-10(2)6-7-12-15(21-4)11-8-9-13(20-3)16(22-5)14(11)18-17(12)19/h6,8-9H,7H2,1-5H3,(H,18,19)InChI=1S/C17H21NO4/c1-10(2)6-7-12-15(21-4)11-8-9-13(20-3)16(22-5)14(11)18-17(12)19/h6-10H,1-5H3,(H,18,19)/b7-6+
Mol Wt
303.3580000000001
Pmi X
133.132
Cas Id
38695-41-9
Energy
62.69
Sc 3 C
8
Sc 3 P
44
Smiles
c1(OC([H])([H])[H])c2c(c(OC([H])([H])[H])c(\C([H])=C([H])\C([H])(C([H])([H])[H])C([H])([H])[H])c(O[H])n2)c([H])c([H])c1OC([H])([H])[H]
Zagreb
110
Chi 3 C
1.49103
Chi 3 P
7.59544
Chi V 0
13.5059
Chi V 1
7.02866
Chi V 2
5.1827
Kappa 1
18.3403
Kappa 2
8.20312
Kappa 3
3.92561
Mol Log P
3.0626000000000013.223100000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
85.885
Chi 3 Ch
0
Dipole X
0.3943
Dipole Y
4.2482
Dipole Z
0.04486
Iac Mean
1.47915
In Ch Ikey
AUSFEFKKBMKUEI-VOTSOKGWSA-NOAEZQCLAAGSHHA-UHFFFAOYSA-N
Is Chiral
0
Ob Score
42.14342.143441742.14344259.1357351359.136
Suppress
0
Tcm Name
白鲜皮
Admet Bbb
0.128
Chi V 3 C
0.74456
Chi V 3 P
3.31917
Es Sum D O
0
Es Sum T N
0
E Adj Equ
281.523
E Adj Mag
384
Hba Count
4
Hbd Count
1
Iac Total
63.6039
Jurs Rasa
0.84514
Jurs Rncg
0.17748
Jurs Rncs
1.93974
Jurs Rpcg
0.2095
Jurs Rpcs
1.9734
Jurs Rpsa
0.15485
Jurs Sasa
500.114
Jurs Tasa
422.671
Jurs Tpsa
77.4436
Num Atoms
22
Num Bonds
23
Num Rings
2
Shadow Xy
90.4506
Shadow Xz
45.9888
Shadow Yz
31.3592
Shadow Nu
3.6877
Tcm Name2
BAI XIAN PI
V Adj Equ
219.289
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/1915.mol2/TCM_database/2007_3d_all/17849.mol2
Reference
6660, 3319
Chi V 3 Ch
0
Dipole Mag
4.2667
Es Sum Aa N
4.26
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
10.278
Es Sum Ss O
16.132
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.5783
Kappa 2 Am
6.97984
Kappa 3 Am
3.20309
Num Hdonors
1
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
3.631
Es Sum Aa Nh
0
Es Sum Aaa C
1.249
Es Sum Aas C
2.02
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.799
Es Sum Dss C
0
Es Sum S Ch3
8.775
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-48.9435
Jurs Dpsa 3
49.2858
Jurs Fnsa 1
0.54893
Jurs Fnsa 2
-1.07569
Jurs Fnsa 3
-0.07298
Jurs Fpsa 1
0.45106
Jurs Fpsa 2
0.37589
Jurs Fpsa 3
0.02557
Jurs Pnsa 1
274.529
Jurs Pnsa 2
-537.964
Jurs Pnsa 3
-36.4938
Jurs Ppsa 1
225.585
Jurs Ppsa 3
12.7919
Jurs Wnsa 1
137.296
Jurs Wnsa 2
-269.044
Jurs Wnsa 3
-18.2511
Jurs Wpsa 1
112.819
Jurs Wpsa 3
6.39743
Num Pi Bonds
0
Tcm Name En
Densefruit Pittany Root-bark
Admet Psa 2 D
58.866
Es Count Aa N
1
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.351
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
3.926
Admet Ext Ppb
3.32636
Drug Likeness
0.8620.921
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
0
Es Count S Ch3
5
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
11
Organic Count
22
Rad Of Gyration
2.91504
Shadow Xyfrac
0.57515
Shadow Xzfrac
0.73809
Shadow Yzfrac
0.73534
Strain Energy
43.75
Es Count Ss Ch2
0
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
303.147
Molecular Sasa
520.266
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.1582
Shadow Ylength
10.3748
Shadow Zlength
4.11047
Admet Bbb Level
1
Isomeric Smiles
CC(=CCC1=C(C2=C(C(=C(C=C2)OC)OC)NC1=O)OC)CCC(C)/C=C/C1=C(C2=C(C(=C(C=C2)OC)OC)NC1=O)OC
Molecular Savol
455.299
Molecule Weight
303.39
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.74247
Admet Solubility
-4.627
Canonical Smiles
CC(=CCC1=C(C2=C(C(=C(C=C2)OC)OC)NC1=O)OC)CCC(C)C=CC1=C(C2=C(C(=C(C=C2)OC)OC)NC1=O)OC
Minimized Energy
18.94
Molecular Weight
303.150
Molecular Volume
259.65
Molecular Weight
303.35303.353
Num Macro Chains
0
Molecular Formula
C17H21NO4
Molecular Formula
C17H21NO4
Molecular Formula
C17H21NO4
Num Rotatable Bonds
5
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
84.4707
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.28
Admet Ext Hepatotoxic
1.00256
Admet Unknown Alog P98
0
Molecular Surface Area
340.56
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
60.81
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.162
Admet Ext Ppb Applicability#Md
13.0426
Fda Maximum Daily Dose (Fdamdd)
0.0200.044
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
22.8297
Admet Ext Ppb Applicability#Mdpvalue
0.004844
Molecular Fractional Polar Surface Area
0.178
Admet Ext Hepatotoxic Applicability#Md
11.9456
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000202
Quantitative Estimate Of Drug Likeness（Qed）
0.8620.921