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Herb: 4Ingredient: 1Target: 12Links: 16
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32223
- Core Entity Id
- 39005
- Source Entity Count
- 1
- Preferred Name
- Rutalinidine
- Name En
- Pubchem Id
- 336322
- Smiles Canonical
- Cn1c2c(c(=O)c3cc(O)ccc31)C[C@H](C(C)(C)O)O2
- Molecular Formula
- C15H17NO4
- Molecular Weight
- 275.3040
- Inchikey
- FQIQQNIQIRUWGC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H17NO4/c1-15(2)12(18)7-10-13(19)9-6-8(17)4-5-11(9)16(3)14(10)20-15/h4-6,12,17-18H,7H2,1-3H3
- Isomeric Smiles
- CC1(C(CC2=C(O1)N(C3=C(C2=O)C=C(C=C3)O)C)O)C
- Cas Id
- 6872-52-2
- Ob Score
- 40.8900
- Mol Logp
- 1.3185
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7600
- Polar Surface Area
- 70.0000
- Molecular Volume
- 223.6300
- Alogp
- 2.0960
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rutalinidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rutalinidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rutalinidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rutalinidine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Rutalinidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
臭草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHOU CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Rue
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3,7-Dihydroxy-2,2,10-trimethyl-2,3,4,10-tetrahydro-5H-pyrano(2,3-b)quinolin-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7-Dihydroxy-2,2,10-trimethyl-2,3,4,10-tetrahydro-5H-pyrano[2,3-b]quinolin-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7-Dihydroxy-2,2,10-trimethyl-3,4-dihydro-2H-pyrano[2,3-b]quinolin-5(10H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7-Dihydroxy-2,2,10-trimethyl-3,4-dihydro-2H-pyrano[2,3-b]quinolin-5(10H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
87936-14-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
87936-14-9
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL22738
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL22738
Role
alias
Source
itcmdb_public
Preferred
No
Name
FQIQQNIQIRUWGC-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
FQIQQNIQIRUWGC-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 350080
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC350080
Role
alias
Source
HERB_v2
Preferred
No
Name
Ribalinidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ribalinidine
Role
alias
Source
HERB_v2
Preferred
No
Name
d-Ribalinidine
Role
alias
Source
HERB_v2
Preferred
No
Name
d-Ribalinidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
ribalinidine
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
臭草CHOU CAOCommon Rue3,7-Dihydroxy-2,2,10-trimethyl-2,3,4,10-tetrahydro-5H-pyrano(2,3-b)quinolin-5-one3,7-Dihydroxy-2,2,10-trimethyl-2,3,4,10-tetrahydro-5H-pyrano[2,3-b]quinolin-5-one3,7-Dihydroxy-2,2,10-trimethyl-3,4-dihydro-2H-pyrano[2,3-b]quinolin-5(10H)-one87936-14-9CHEMBL22738FQIQQNIQIRUWGC-UHFFFAOYSA-NNSC 350080NSC350080Ribalinidined-Ribalinidine
Cross References
Trusted external identifiers retained for this final record.
Cas
6872-52-2
Herb
HBIN042662HBIN042302
Npass
NPC20082
Tcmid
1881419068
Tcmsp
MOL003943
Sym Map
SMIT05943SMIT17522
Pub Chem
336322
Tcmbank
TCMBANKIN054315TCMBANKIN059459TCMBANKIN010032
Etcm Ingredient
Rutalinidine
Itcmdb Generated
ITX-INGREDIENT-9DF88B7D05D3ITX-INGREDIENT-DE34D5C01BF7
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.72192
Jx
1.9593
Jy
2.05639
Bic
0.78275
Cic
0.59999
Phi
2.75986
Sic
0.86117
Log D
2.061
Sc 0
20
Sc 1
22
Sc 2
35
Alog P
2.096
Chi 0
14.6543
Chi 1
9.28671
Chi 2
9.82622
In Ch I
InChI=1S/C15H17NO4/c1-15(2)12(18)7-10-13(19)9-6-8(17)4-5-11(9)16(3)14(10)20-15/h4-6,12,17-18H,7H2,1-3H3
Mol Wt
275.304
Pmi X
78.9124
Cas Id
6872-52-2
Energy
41.61
Sc 3 C
12
Sc 3 P
47
Smiles
c1(O[H])c([H])c(C(=O)C(C([H])([H])[C@]([H])(C(O[H])(C([H])([H])[H])C([H])([H])[H])O2)=C2N3C([H])([H])[H])c3c([H])c1[H]
Zagreb
114
Chi 3 C
2.72826
Chi 3 P
7.80671
Chi V 0
11.6746
Chi V 1
6.5241
Chi V 2
5.83757
Kappa 1
14.9174
Kappa 2
5.0253
Kappa 3
2.49343
Mol Log P
1.3185
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
74.437
Chi 3 Ch
0
Dipole X
-0.77668
Dipole Y
0.05599
Dipole Z
-0.17008
Iac Mean
1.53133
In Ch Ikey
FQIQQNIQIRUWGC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
40.8940.89027205
Suppress
1
Tcm Name
臭草
Admet Bbb
-0.633
Chi V 3 C
1.36193
Chi V 3 P
3.85434
Es Sum D O
12.511
Es Sum T N
0
E Adj Equ
288.576
E Adj Mag
429.05
Hba Count
2
Hbd Count
1
Iac Total
56.6595
Jurs Rasa
0.68612
Jurs Rncg
0.2214
Jurs Rncs
8.8249
Jurs Rpcg
0.27095
Jurs Rpcs
1.76698
Jurs Rpsa
0.31387
Jurs Sasa
443.188
Jurs Tasa
304.081
Jurs Tpsa
139.107
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
72.7671
Shadow Xz
46.5104
Shadow Yz
29.9816
Shadow Nu
2.50732
Tcm Name2
CHOU CAO
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/7423.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.79704
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
19.632
Es Sum Ss O
5.771
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.3003
Kappa 2 Am
4.15007
Kappa 3 Am
1.98378
Num Hdonors
2
Num Chains
6
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
4.693
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.224
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.911
Es Sum S Ch3
5.142
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.788
Jurs Dpsa 1
-305.035
Jurs Dpsa 3
58.5939
Jurs Fnsa 1
0.84413
Jurs Fnsa 2
-1.4782
Jurs Fnsa 3
-0.1217
Jurs Fpsa 1
0.15586
Jurs Fpsa 2
0.11159
Jurs Fpsa 3
0.01051
Jurs Pnsa 1
374.112
Jurs Pnsa 2
-655.118
Jurs Pnsa 3
-53.9338
Jurs Ppsa 1
69.0765
Jurs Ppsa 3
4.66011
Jurs Wnsa 1
165.802
Jurs Wnsa 2
-290.341
Jurs Wnsa 3
-23.9028
Jurs Wpsa 1
30.6139
Jurs Wpsa 3
2.0653
Num Pi Bonds
0
Tcm Name En
Common Rue
Admet Psa 2 D
71.214
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
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.372
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.443
Es Sum Sss Nh
0
Es Sum Ssss C
-1.022
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
2.096
Admet Ext Ppb
-4.01639
Drug Likeness
0.76
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
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
5
Num Fragments
1
Num Hydrogens
17
Num Ring Bonds
15
Organic Count
20
Rad Of Gyration
2.97085
Shadow Xyfrac
0.61363
Shadow Xzfrac
0.62267
Shadow Yzfrac
0.63392
Strain Energy
21.77
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
275.116
Molecular Sasa
432.681
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.6852
Shadow Ylength
8.66509
Shadow Zlength
5.45809
Admet Bbb Level
3
Isomeric Smiles
CC1(C(CC2=C(O1)N(C3=C(C2=O)C=C(C=C3)O)C)O)C
Molecular Savol
378.677
Molecule Weight
275.33
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.10898
Admet Solubility
-2.992
Canonical Smiles
CC1(C(CC2=C(O1)N(C3=C(C2=O)C=C(C=C3)O)C)O)C
Herb Alias Names
d-RibalinidineNSC35008087936-14-93,7-Dihydroxy-2,2,10-trimethyl-3,4-dihydro-2H-pyrano[2,3-b]quinolin-5(10H)-one3,7-Dihydroxy-2,2,10-trimethyl-2,3,4,10-tetrahydro-5H-pyrano(2,3-b)quinolin-5-one3,7-Dihydroxy-2,2,10-trimethyl-2,3,4,10-tetrahydro-5H-pyrano[2,3-b]quinolin-5-oneRibalinidineNSC 350080CHEMBL22738FQIQQNIQIRUWGC-UHFFFAOYSA-N
Minimized Energy
19.84
Molecular Weight
275.120
Molecular Volume
223.63
Molecular Weight
275.3
Num Macro Chains
0
Molecular Formula
C15H17NO4
Molecular Formula
C15H17NO4
Molecular Formula
C15H17NO4
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5943.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
115.649
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.512
Admet Ext Hepatotoxic
-1.971
Admet Unknown Alog P98
0
Molecular Surface Area
282.18
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
70
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.267
Admet Ext Ppb Applicability#Md
11.5433
Fda Maximum Daily Dose (Fdamdd)
0.873
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.7834
Admet Ext Ppb Applicability#Mdpvalue
0.231005
Molecular Fractional Polar Surface Area
0.248
Admet Ext Hepatotoxic Applicability#Md
12.3428
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.004676
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000038
Quantitative Estimate Of Drug Likeness（Qed）
0.823