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Herb: 6Ingredient: 1Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27582
- Core Entity Id
- 33844
- Source Entity Count
- 1
- Preferred Name
- Quassin
- Name En
- Pubchem Id
- 133565271
- Smiles Canonical
- COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4C(C)=C(OC)C(=O)[C@@H]([C@@H]34)[C@@]2(C)C1=O
- Molecular Formula
- C22H28O6
- Molecular Weight
- 388.4600
- Inchikey
- IOSXSVZRTUWBHC-LBTVDEKVSA-N
- Inchi
- InChI=1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3
- Isomeric Smiles
- CC1C=C(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4CC(=O)O3)C)OC)C)C)OC
- Cas Id
- 76-78-8
- Ob Score
- 16.7070
- Mol Logp
- 2.8190
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6770
- Polar Surface Area
- 78.9000
- Molecular Volume
- 306.6400
- Alogp
- 1.6900
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nigakilactone D
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Quassin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Nigakilactone D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nigakilactone D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Nigakilactone d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nigakilactone d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Quassin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Quassin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Quassin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Quassin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Quassin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
苦木; 苦树皮; 樗白皮; 美洲苦木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
非洲苦木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU MU; KU SHU PI; MEI ZHOU KU MU; CHU BAI PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
MEI ZHOU KU MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indian Quassiawood; Indian Quassiawood Bark; Surinam Quassia; Tree of Heaven Ailanthus Bast
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Surinam Quassia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3AS,6aR,7aS,8S,11aS,11bS,11cS)-1,3a,4,5,6a,7,7a,8,11,11a,11b,11c-dodecahydro-2,10-dimethoxy-3,8,11a,11c-tetramethyldibenzo(de,g)chromene-1,5,11-trione
Role
alias
Source
TCMBank
Preferred
No
Name
1405-17-0
Role
alias
Source
TCMBank
Preferred
No
Name
2,12-Dimethoxypicrasa-2,12-diene-1,11,16-trione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,12-Dimethoxypicrasa-2,12-diene-1,11,16-trione
Role
alias
Source
HERB_v2
Preferred
No
Name
2,12-Dimethoxypicrasa-2,12-diene-1,11,16-trione
Role
alias
Source
TCMBank
Preferred
No
Name
4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione
Role
alias
Source
HERB_v2
Preferred
No
Name
4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione
Role
alias
Source
itcmdb_public
Preferred
No
Name
76-78-8
Role
alias
Source
HERB_v2
Preferred
No
Name
76-78-8
Role
alias
Source
TCMBank
Preferred
No
Name
76-78-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AIDS026399
Role
alias
Source
TCMBank
Preferred
No
Name
C08778
Role
alias
Source
TCMBank
Preferred
No
Name
DB-056131
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-056131
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30861626
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30861626
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 200-985-9
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 200-985-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 200-985-9
Role
alias
Source
TCMBank
Preferred
No
Name
LMPR01060018
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002607964
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS002607964
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 36342
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 36342
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 36342
Role
alias
Source
itcmdb_public
Preferred
No
Name
Picrasa-2,12-diene-1,11,16-trione, 2,12-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Picrasa-2,12-diene-1,11,16-trione, 2,12-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Picrasa-2,12-diene-1,11,16-trione, 2,12-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
QP1YAK6QGK
Role
alias
Source
itcmdb_public
Preferred
No
Name
QP1YAK6QGK
Role
alias
Source
HERB_v2
Preferred
No
Name
QUASSIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
QUASSIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quassin (~90%)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quassin (~90%)
Role
alias
Source
HERB_v2
Preferred
No
Name
Quassine
Role
alias
Source
TCMBank
Preferred
No
Name
Quassine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quassine
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR001526722
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR001526722
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-QP1YAK6QGK
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-QP1YAK6QGK
Role
alias
Source
HERB_v2
Preferred
No
Name
quassin
Role
alias
Source
TCMBank
Preferred
No
Name
quassin
Role
alias
Source
HERB_v2
Preferred
No
Name
quassin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Nigakilactone D苦木; 苦树皮; 樗白皮; 美洲苦木非洲苦木KU MU; KU SHU PI; MEI ZHOU KU MU; CHU BAI PIMEI ZHOU KU MUIndian Quassiawood; Indian Quassiawood Bark; Surinam Quassia; Tree of Heaven Ailanthus BastSurinam Quassia(3AS,6aR,7aS,8S,11aS,11bS,11cS)-1,3a,4,5,6a,7,7a,8,11,11a,11b,11c-dodecahydro-2,10-dimethoxy-3,8,11a,11c-tetramethyldibenzo(de,g)chromene-1,5,11-trione1405-17-02,12-Dimethoxypicrasa-2,12-diene-1,11,16-trione4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione76-78-8AIDS026399C08778DB-056131DTXSID30861626EINECS 200-985-9LMPR01060018MLS002607964NSC 36342Picrasa-2,12-diene-1,11,16-trione, 2,12-dimethoxy-QP1YAK6QGKQUASSIN [MI]Quassin (~90%)QuassineSMR001526722UNII-QP1YAK6QGK
Cross References
Trusted external identifiers retained for this final record.
Cas
76-78-8
Herb
HBIN036930HBIN041471
Npass
NPC104861
Tcmid
1554018285
Tcmsp
MOL010273
Sym Map
SMIT11332SMIT25714
Tcm Id
1429231223751
Pub Chem
13356527113811358849985351527570200065571
Tcmbank
TCMBANKIN024140TCMBANKIN043562TCMBANKIN053984
Etcm Ingredient
Quassin
Itcmdb Generated
ITX-INGREDIENT-22B0174B68AFITX-INGREDIENT-4AD70A4E221FITX-INGREDIENT-847EDF520B09
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.2084
Jx
1.86236
Jy
1.94388
Bic
0.82046
Cic
0.54647
Phi
4.29188
Sic
0.88507
Log D
1.69
Sc 0
27
Sc 1
30
Sc 2
48
Type
Other ingredients
Alog P
1.69
Chi 0
19.6708
Chi 1
12.7495
Chi 2
12.2722
In Ch I
InChI=1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3InChI=1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3/t10-,12+,13+,15-,19+,21-,22+/m1/s1
Mol Wt
388.4600000000002
Pmi X
289.124
Energy
24.71
Sc 3 C
16
Sc 3 P
74
Smiles
C1(=O)[C@](C([H])([H])[H])([C@]2([H])[C@]([H])([C@]([H])(C(C([H])([H])[H])=C(OC([H])([H])[H])C2=O)C([H])([H])C(=O)O3)[C@@]3([H])C4([H])[H])[C@]4([H])[C@]([H])(C([H])([H])[H])C([H])=C1OC([H])([H])[H]CC1C=C(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4CC(=O)O3)C)OC)C)C)OC
Zagreb
156
Chi 3 C
2.60285
Chi 3 P
11.5448
Chi V 0
16.4051
Chi V 1
9.54263
Chi V 2
8.52263
Kappa 1
20.28
Kappa 2
7.05295
Kappa 3
2.73484
Mol Log P
2.819000000000001
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
99.266
Chi 3 Ch
0
Dipole X
1.53649
Dipole Y
2.71336
Dipole Z
-0.97421
Iac Mean
1.38905
In Ch Ikey
IOSXSVZRTUWBHC-LBTVDEKVSA-NIOSXSVZRTUWBHC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
16.70716.7070587616.707059
Suppress
0
Tcm Name
苦木; 苦树皮; 樗白皮; 美洲苦木非洲苦木
Admet Bbb
-0.877
Chi V 3 C
1.68067
Chi V 3 P
7.45741
Es Sum D O
39.149
Es Sum T N
0
E Adj Equ
440.801
E Adj Mag
632.156
Hba Count
6
Hbd Count
0
Iac Total
73.6199
Jurs Rasa
0.7353
Jurs Rncg
0.16102
Jurs Rncs
2.89859
Jurs Rpcg
0.22442
Jurs Rpcs
1.73451
Jurs Rpsa
0.26469
Jurs Sasa
520.623
Jurs Tasa
382.819
Jurs Tpsa
137.804
Num Atoms
27
Num Bonds
30
Num Rings
4
Shadow Xy
88.8495
Shadow Xz
59.8609
Shadow Yz
49.7306
Shadow Nu
1.90725
Tcm Name2
KU MU; KU SHU PI; MEI ZHOU KU MU; CHU BAI PI MEI ZHOU KU MU
V Adj Equ
299.071
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/7189.mol2/TCM_database/2007_3d_all/15549.mol2
Reference
12, 658, 5501, 5505.1521
Chi V 3 Ch
0
Dipole Mag
3.26683
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
16.517
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.7203
Kappa 2 Am
6.19011
Kappa 3 Am
2.32846
Num Hdonors
0
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.836
Es Sum Dss C
0.898
Es Sum S Ch3
8.743
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-140.461
Jurs Dpsa 3
58.9144
Jurs Fnsa 1
0.63489
Jurs Fnsa 2
-1.36393
Jurs Fnsa 3
-0.09089
Jurs Fpsa 1
0.3651
Jurs Fpsa 2
0.42573
Jurs Fpsa 3
0.02227
Jurs Pnsa 1
330.542
Jurs Pnsa 2
-710.092
Jurs Pnsa 3
-47.3181
Jurs Ppsa 1
190.081
Jurs Ppsa 3
11.5963
Jurs Wnsa 1
172.088
Jurs Wnsa 2
-369.69
Jurs Wnsa 3
-24.6349
Jurs Wpsa 1
98.9607
Jurs Wpsa 3
6.0373
Num Pi Bonds
0
Tcm Name En
Indian Quassiawood; Indian Quassiawood Bark; Surinam Quassia; Tree of Heaven Ailanthus BastSurinam Quassia
Admet Psa 2 D
78.692
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.809
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.306
Es Sum Sss Nh
0
Es Sum Ssss C
-0.899
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
0
Admet Alog P98
1.69
Admet Ext Ppb
-2.32671
Drug Likeness
0.677
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
6
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
6
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
20
Organic Count
27
Rad Of Gyration
2.90613
Shadow Xyfrac
0.59074
Shadow Xzfrac
0.58532
Shadow Yzfrac
0.63063
Strain Energy
13.92
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
374.173
Molecular Sasa
538.95
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.9661
Shadow Ylength
10.7691
Shadow Zlength
7.32263
Admet Bbb Level
3
Isomeric Smiles
CC1C=C(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4CC(=O)O3)C)OC)C)C)OCC[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4CC(=O)O3)C)OC)C)C)OC
Molecular Savol
467.122
Molecule Weight
388.5
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.22216
Admet Solubility
-3.976
Canonical Smiles
CC1C=C(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4CC(=O)O3)C)OC)C)C)OC
Herb Alias Names
quassin76-78-8MLS0026079644,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trionePicrasa-2,12-diene-1,11,16-trione, 2,12-dimethoxy-NSC36342DTXSID30861626SMR001526722DB-056131
Minimized Energy
10.79
Molecular Weight
374.170
Molecular Volume
306.64
Molecular Weight
374.428388.45388.5 g/mol
Num Macro Chains
0
Molecular Formula
C21H26O6
Molecular Formula
C21H26O6C22H28O6
Molecular Formula
C22H28O6
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
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
115.261
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-3.378
Admet Ext Hepatotoxic
-7.88002
Admet Unknown Alog P98
0
Molecular Surface Area
375.8
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
78.9
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.213
Admet Ext Ppb Applicability#Md
10.5878
Fda Maximum Daily Dose (Fdamdd)
0.362
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.9123
Admet Ext Ppb Applicability#Mdpvalue
0.695637
Molecular Fractional Polar Surface Area
0.209
Admet Ext Hepatotoxic Applicability#Md
10.2635
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.026015
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.049169
Quantitative Estimate Of Drug Likeness（Qed）
0.545