ITCMDBv1
IngredientID 13880

Cassythicine

C19H19NO4

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13880
Core Entity Id
18596
Source Entity Count
1
Preferred Name
Cassythicine
Name En
Pubchem Id
442194
Smiles Canonical
COc1cc2c(cc1O)C[C@H]1c3c(cc4c(c3-2)OCO4)CCN1C
Molecular Formula
C19H19NO4
Molecular Weight
325.3640
Inchikey
MPWZJVCAMFAIGV-ZDUSSCGKSA-N
Inchi
InChI=1S/C19H19NO4/c1-20-4-3-10-7-16-19(24-9-23-16)18-12-8-15(22-2)14(21)6-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/t13-/m0/s1
Isomeric Smiles
CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC(=C(C=C54)OC)O)OCO3
Cas Id
Ob Score
Mol Logp
2.8816
Num H Donors
1
Num H Acceptors
5
Num Rotatable Bonds
1
Drug Likeness
0.8740
Polar Surface Area
51.1600
Molecular Volume
256.9000
Alogp
3.1090

Names

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

Name
(+)-Cassythicine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Cassythicine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cassythicine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cassythicine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
无毛无根藤;黑花无根藤;圆滑番荔枝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU MAO WU GEN TENG;HEI HUA WU GEN TENG;YUAN HUA FAN LI ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GIabrous Cassytha* ;Blackflower Cassytha*;Glabrous Custardapple
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Cassythicine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Cassythicine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-N-Methylactinodaphnine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-N-Methylactinodaphnine
Role
alias
Source
HERB_v2
Preferred
No
Name
(12S)-17-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1(20),2(6),7,14,16,18-hexaen-16-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(12S)-17-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-16-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
5890-28-8
Role
alias
Source
HERB_v2
Preferred
No
Name
5890-28-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09389
Role
alias
Source
HERB_v2
Preferred
No
Name
C09389
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:17
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:17
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL464528
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL464528
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20331767
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20331767
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-Cassythicine无毛无根藤;黑花无根藤;圆滑番荔枝WU MAO WU GEN TENG;HEI HUA WU GEN TENG;YUAN HUA FAN LI ZHIGIabrous Cassytha* ;Blackflower Cassytha*;Glabrous Custardapple(+)-N-Methylactinodaphnine(12S)-17-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1(20),2(6),7,14,16,18-hexaen-16-ol(12S)-17-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-16-ol5890-28-8C09389CHEBI:17CHEMBL464528DTXSID20331767

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN019889HBIN019890
Npass
NPC229166
Tcmid
329435112
Pub Chem
442194
Tcmbank
TCMBANKIN055368TCMBANKIN061362
Etcm Ingredient
(+)-Cassythicine
Itcmdb Generated
ITX-INGREDIENT-543778FA4666ITX-INGREDIENT-70B14F292D48

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.85538
Jx
1.79484
Jy
1.87195
Bic
0.75782
Cic
0.72957
Phi
3.10629
Sic
0.84087
Log D
1.399
Sc 0
24
Sc 1
28
Sc 2
43
Alog P
3.109
Chi 0
16.4219
Chi 1
11.669
Chi 2
11.0005
In Ch I
InChI=1S/C19H19NO4/c1-20-4-3-10-7-16-19(24-9-23-16)18-12-8-15(22-2)14(21)6-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/t13-/m0/s1
Mol Wt
325.3640000000001
Pmi X
260.969
Energy
46.53
Sc 3 C
11
Sc 3 P
65
Smiles
c1(OC([H])([H])[H])c([H])c(c2c(c(c([H])c3c2OC([H])([H])O3)C([H])([H])C([H])([H])N4C([H])([H])[H])[C@]4([H])C5([H])[H])c5c([H])c1O[H]
Zagreb
142
Chi 3 C
1.76854
Chi 3 P
10.278
Chi V 0
13.757
Chi V 1
8.22929
Chi V 2
6.68988
Kappa 1
16.1939
Kappa 2
6.02055
Kappa 3
2.40568
Mol Log P
2.881600000000001
Sc 3 Ch
0
Alog P Mr
89.949
Chi 3 Ch
0
Dipole X
-2.08997
Dipole Y
-4.8663
Dipole Z
-0.23218
Iac Mean
1.48623
In Ch Ikey
MPWZJVCAMFAIGV-ZDUSSCGKSA-N
Is Chiral
0
Tcm Name
无毛无根藤;黑花无根藤;圆滑番荔枝
Admet Bbb
0.001
Chi V 3 C
0.91825
Chi V 3 P
5.47559
Es Sum D O
0
Es Sum T N
0
E Adj Equ
391.21
E Adj Mag
552.659
Hba Count
3
Hbd Count
1
Iac Total
63.9081
Jurs Rasa
0.78067
Jurs Rncg
0.19461
Jurs Rncs
9.25841
Jurs Rpcg
0.22784
Jurs Rpcs
10.8958
Jurs Rpsa
0.21932
Jurs Sasa
471.494
Jurs Tasa
368.086
Jurs Tpsa
103.408
Num Atoms
24
Num Bonds
28
Num Rings
5
Shadow Xy
88.3885
Shadow Xz
39.5482
Shadow Yz
37.4772
Shadow Nu
2.63823
Tcm Name2
WU MAO WU GEN TENG;HEI HUA WU GEN TENG;YUAN HUA FAN LI ZHI
V Adj Equ
265.034
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/1237.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
5.30119
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
10.206
Es Sum Ss O
16.824
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.5719
Kappa 2 Am
5.11608
Kappa 3 Am
1.97079
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
5.894
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
8.309
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
Es Sum S Ch3
3.737
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.387
Jurs Dpsa 1
-125.146
Jurs Dpsa 3
51.885
Jurs Fnsa 1
0.63271
Jurs Fnsa 2
-1.1644
Jurs Fnsa 3
-0.08183
Jurs Fpsa 1
0.36728
Jurs Fpsa 2
0.2557
Jurs Fpsa 3
0.02821
Jurs Pnsa 1
298.32
Jurs Pnsa 2
-549.006
Jurs Pnsa 3
-38.5807
Jurs Ppsa 1
173.174
Jurs Ppsa 3
13.3044
Jurs Wnsa 1
140.656
Jurs Wnsa 2
-258.853
Jurs Wnsa 3
-18.1906
Jurs Wpsa 1
81.6507
Jurs Wpsa 3
6.27293
Num Pi Bonds
0
Tcm Name En
GIabrous Cassytha* ;Blackflower Cassytha*;Glabrous Custardapple
Admet Psa 2 D
50.958
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
1
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.17
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.304
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
3.109
Admet Ext Ppb
-1.44976
Drug Likeness
0.874
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
2
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
5
Num Fragments
1
Num Hydrogens
19
Num Ring Bonds
24
Organic Count
24
Rad Of Gyration
3.00547
Shadow Xyfrac
0.63595
Shadow Xzfrac
0.7156
Shadow Yzfrac
0.71139
Strain Energy
35.88
Es Count Ss Ch2
4
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
325.131
Molecular Sasa
507.525
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.0749
Shadow Ylength
11.5104
Shadow Zlength
4.57686
Admet Bbb Level
1
Isomeric Smiles
CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC(=C(C=C54)OC)O)OCO3
Molecular Savol
445.525
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.35528
Admet Solubility
-4.807
Canonical Smiles
CN1CCC2=CC3=C(C4=C2C1CC5=CC(=C(C=C54)OC)O)OCO3
Herb Alias Names
5890-28-8(+)-CassythicineCHEBI:17DTXSID20331767(12S)-17-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-16-ol(+)-N-MethylactinodaphnineC09389CHEMBL464528(12S)-17-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1(20),2(6),7,14,16,18-hexaen-16-ol
Minimized Energy
10.65
Molecular Weight
325.130
Molecular Volume
256.9
Molecular Weight
325.358
Num Macro Chains
0
Molecular Formula
C19H19NO4
Molecular Formula
C19H19NO4
Molecular Formula
C19H19NO4
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
65.3701
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.097
Admet Ext Hepatotoxic
2.80002
Admet Unknown Alog P98
0
Molecular Surface Area
310.67
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
51.16
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.128
Admet Ext Ppb Applicability#Md
9.86815
Fda Maximum Daily Dose (Fdamdd)
0.923
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.0848
Admet Ext Ppb Applicability#Mdpvalue
0.931931
Molecular Fractional Polar Surface Area
0.164
Admet Ext Hepatotoxic Applicability#Md
9.66659
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.103205
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.174101
Quantitative Estimate Of Drug Likeness（Qed）
0.874