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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13882
- Core Entity Id
- 18598
- Source Entity Count
- 1
- Preferred Name
- Cassythine
- Name En
- Pubchem Id
- 442190
- Smiles Canonical
- COC1=C(C=C2CC3C4=C(CCN3)C(=C5C(=C4C2=C1)OCO5)OC)O
- Molecular Formula
- C19H19NO5
- Molecular Weight
- 341.3630
- Inchikey
- FZXIOJQNDYKPCE-LBPRGKRZSA-N
- Inchi
- InChI=1S/C19H19NO5/c1-22-14-7-11-9(6-13(14)21)5-12-15-10(3-4-20-12)17(23-2)19-18(16(11)15)24-8-25-19/h6-7,12,20-21H,3-5,8H2,1-2H3/t12-/m0/s1
- Isomeric Smiles
- COC1=C(C=C2C[C@H]3C4=C(CCN3)C(=C5C(=C4C2=C1)OCO5)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 2.5480
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8750
- Polar Surface Area
- 69.1800
- Molecular Volume
- 266.8500
- Alogp
- 2.5570
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cassyfiline
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cassyfiline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cassyfiline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cassyfiline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cassyfiline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cassyfiline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cassythine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cassythine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cassyfiline;cassythine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(12S)-7,17-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaen-16-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(12S)-7,17-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaen-16-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
4030-51-7
Role
alias
Source
HERB_v2
Preferred
No
Name
4030-51-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9CEQ
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L9CEQ
Role
alias
Source
TCMBank
Preferred
No
Name
AC1MRFOR
Role
alias
Source
TCMBank
Preferred
No
Name
AC1MRFOR
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS032948904
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948904
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09380
Role
alias
Source
HERB_v2
Preferred
No
Name
C09380
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09380
Role
alias
Source
TCMBank
Preferred
No
Name
C09380
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:3458
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3458
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL254549
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL254549
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL254549
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL254549
Role
alias
Source
TCMBank
Preferred
No
Name
Cassyfiline
Role
alias
Source
HERB_v2
Preferred
No
Name
Cassyfiline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cassythine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cassythine
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00331765
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00331765
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3547
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3547
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Cassyfilinecassyfiline;cassythine(12S)-7,17-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaen-16-ol4030-51-7AC1L9CEQAC1MRFORAKOS032948904C09380CHEBI:3458CHEMBL254549DTXSID00331765HY-N3547
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019888HBIN019892
Npass
NPC186546NPC273995
Tcmid
3293
Sym Map
SMIT14601
Tcm Id
16522
Pub Chem
442190
Tcmbank
TCMBANKIN052276TCMBANKIN061559
Etcm Ingredient
Cassyfiline
Itcmdb Generated
ITX-INGREDIENT-A9DDC0FF12BDITX-INGREDIENT-AFD00B61769E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.73366
Jx
1.80777
Jy
1.89711
Bic
0.72791
Cic
0.91019
Phi
3.4635
Sic
0.804
Log D
2.221
Sc 0
25
Sc 1
29
Sc 2
44
Type
Other ingredients
Alog P
2.557
Chi 0
17.129
Chi 1
12.2239
Chi 2
11.1169
In Ch I
InChI=1S/C19H19NO5/c1-22-14-7-11-9(6-13(14)21)5-12-15-10(3-4-20-12)17(23-2)19-18(16(11)15)24-8-25-19/h6-7,12,20-21H,3-5,8H2,1-2H3/t12-/m0/s1
Mol Wt
341.3630000000001
Pmi X
225.223
Energy
59.95
Sc 3 C
11
Sc 3 P
68
Smiles
COC1=C(C=C2CC3C4=C(CCN3)C(=C5C(=C4C2=C1)OCO5)OC)Oc1(OC([H])([H])[H])c([H])c(c2c(c(c(OC([H])([H])[H])c3c2OC([H])([H])O3)C([H])([H])C([H])([H])N4[H])[C@@]4([H])C5([H])[H])c5c([H])c1O[H]
Zagreb
146
Chi 3 C
1.63833
Chi 3 P
10.57
Chi V 0
14.1407
Chi V 1
8.3849
Chi V 2
6.50728
Kappa 1
17.1225
Kappa 2
6.55785
Kappa 3
2.51211
Mol Log P
2.548000000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
91.118
Chi 3 Ch
0
Dipole X
-3.1673
Dipole Y
-4.48504
Dipole Z
0.26301
Iac Mean
1.52691
In Ch Ikey
FZXIOJQNDYKPCE-LBPRGKRZSA-N
Is Chiral
0
Suppress
0
Tcm Name
无爷藤
Admet Bbb
-0.461
Chi V 3 C
0.77591
Chi V 3 P
5.33098
Es Sum D O
0
Es Sum T N
0
E Adj Equ
406.645
E Adj Mag
568.43
Hba Count
4
Hbd Count
2
Iac Total
67.1841
Jurs Rasa
0.73549
Jurs Rncg
0.16883
Jurs Rncs
8.06802
Jurs Rpcg
0.18079
Jurs Rpcs
8.64595
Jurs Rpsa
0.2645
Jurs Sasa
488.641
Jurs Tasa
359.391
Jurs Tpsa
129.25
Num Atoms
25
Num Bonds
29
Num Rings
5
Shadow Xy
92.2602
Shadow Xz
46.6008
Shadow Yz
34.6904
Shadow Nu
3.07206
Tcm Name2
WU YE TENG
V Adj Equ
278.592
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/1236.mol2
Reference
6, 658, 4969
Chi V 3 Ch
0
Dipole Mag
5.49695
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
10.196
Es Sum Ss O
22.581
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.4545
Kappa 2 Am
5.60273
Kappa 3 Am
2.06699
Num Hdonors
2
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
3.679
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
8.313
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
3.233
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.583
Es Sum Sss N
0
Jurs Dpsa 1
-55.343
Jurs Dpsa 3
62.5339
Jurs Fnsa 1
0.55662
Jurs Fnsa 2
-1.18082
Jurs Fnsa 3
-0.09278
Jurs Fpsa 1
0.44337
Jurs Fpsa 2
0.38931
Jurs Fpsa 3
0.0352
Jurs Pnsa 1
271.992
Jurs Pnsa 2
-576.995
Jurs Pnsa 3
-45.3329
Jurs Ppsa 1
216.649
Jurs Ppsa 3
17.2009
Jurs Wnsa 1
132.906
Jurs Wnsa 2
-281.943
Jurs Wnsa 3
-22.1515
Jurs Wpsa 1
105.864
Jurs Wpsa 3
8.40509
Num Pi Bonds
0
Tcm Name En
Filiform Cassytha
Admet Psa 2 D
69.346
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.743
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.168
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
2
Admet Alog P98
2.557
Admet Ext Ppb
-3.27438
Drug Likeness
0.875
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
10
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
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
6
Num Fragments
1
Num Hydrogens
19
Num Ring Bonds
24
Organic Count
25
Rad Of Gyration
3.00791
Shadow Xyfrac
0.63194
Shadow Xzfrac
0.70833
Shadow Yzfrac
0.72996
Strain Energy
38.6
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
341.126
Molecular Sasa
529.306
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.2165
Shadow Ylength
10.2693
Shadow Zlength
4.62767
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=C2C[C@H]3C4=C(CCN3)C(=C5C(=C4C2=C1)OCO5)OC)O
Molecular Savol
464.925
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.64391
Admet Solubility
-4.625
Canonical Smiles
COC1=C(C=C2CC3C4=C(CCN3)C(=C5C(=C4C2=C1)OCO5)OC)O
Herb Alias Names
4030-51-7CassythineCHEBI:3458(12S)-7,17-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaen-16-olCHEMBL254549C09380DTXSID00331765HY-N3547AKOS032948904
Minimized Energy
21.35
Molecular Weight
341.130
Molecular Volume
266.85
Molecular Weight
341.358341.4 g/mol
Molecule Formula
C19H19NO5
Num Macro Chains
0
Molecular Formula
C19H19NO5
Molecular Formula
C19H19NO5
Molecular Formula
C19H19NO5
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
91.363
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.395
Admet Ext Hepatotoxic
2.40351
Admet Unknown Alog P98
0
Molecular Surface Area
319.4
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
69.18
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.172
Admet Ext Ppb Applicability#Md
10.0105
Fda Maximum Daily Dose (Fdamdd)
0.935
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.4714
Admet Ext Ppb Applicability#Mdpvalue
0.902168
Molecular Fractional Polar Surface Area
0.216
Admet Ext Hepatotoxic Applicability#Md
10.0355
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.056125
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.083338
Quantitative Estimate Of Drug Likeness（Qed）
0.875