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Herb: 8Ingredient: 1Target: 11Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29489
- Core Entity Id
- 35962
- Source Entity Count
- 1
- Preferred Name
- Perlolyrine
- Name En
- Pubchem Id
- 160179
- Smiles Canonical
- C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C4=CC=C(O4)CO
- Molecular Formula
- C16H12N2O2
- Molecular Weight
- 264.2840
- Inchikey
- KFUCYPGCMLPUMT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12N2O2/c19-9-10-5-6-14(20-10)16-15-12(7-8-17-16)11-3-1-2-4-13(11)18-15/h1-8,18-19H,9H2
- Isomeric Smiles
- C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C4=CC=C(O4)CO
- Cas Id
- 29700-20-7
- Ob Score
- 65.9478
- Mol Logp
- 3.4684
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5820
- Polar Surface Area
- 62.0500
- Molecular Volume
- 189.3300
- Alogp
- 2.9880
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Perlolyrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Perlolyrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Perlolyrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Perlolyrine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Perlolyrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
100041-67-6
Role
alias
Source
TCMBank
Preferred
No
Name
2-Dehydrocarbonylflazin
Role
alias
Source
TCMBank
Preferred
No
Name
2-Furanmethanol, 5-(9H-pyrido(3,4-b)indol-1-yl)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Furanmethanol, 5-(9H-pyrido(3,4-b)indol-1-yl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Furanmethanol, 5-(9H-pyrido(3,4-b)indol-1-yl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
29700-20-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
29700-20-7
Role
alias
Source
TCMBank
Preferred
No
Name
29700-20-7
Role
alias
Source
HERB_v2
Preferred
No
Name
C09231
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 4068
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:69444
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69444
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C16H12N2O2/c19-9-10-5-6-14(20-10)16-15-12(7-8-17-16)11-3-1-2-4-13(11)18-15/h1-8,18-19H,9H
Role
alias
Source
TCMBank
Preferred
No
Name
SV3L654T9S
Role
alias
Source
itcmdb_public
Preferred
No
Name
SV3L654T9S
Role
alias
Source
HERB_v2
Preferred
No
Name
Substance YS
Role
alias
Source
HERB_v2
Preferred
No
Name
Substance YS
Role
alias
Source
itcmdb_public
Preferred
No
Name
Yellow substance YS
Role
alias
Source
HERB_v2
Preferred
No
Name
Yellow substance YS
Role
alias
Source
itcmdb_public
Preferred
No
Name
[5-(9H-$b-carbolin-1-yl)-2-furyl]methanol
Role
alias
Source
TCMBank
Preferred
No
Name
[5-(9H-Beta-carbolin-1-yl)-2-furyl]methanol
Role
alias
Source
TCMBank
Preferred
No
Name
[5-(9H-pyrido[3,4-b]indol-1-yl)-2-furyl]methanol
Role
alias
Source
TCMBank
Preferred
No
Name
[5-(9H-pyrido[3,4-b]indol-1-yl)furan-2-yl]methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
[5-(9H-pyrido[3,4-b]indol-1-yl)furan-2-yl]methanol
Role
alias
Source
TCMBank
Preferred
No
Name
[5-(9H-pyrido[3,4-b]indol-1-yl)furan-2-yl]methanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
perlolyrin
Role
alias
Source
HERB_v2
Preferred
No
Name
perlolyrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
perlolyrine
Role
alias
Source
TCMBank
Preferred
No
Name
YUAN ZHI;党参;川党参;远志;素花党参;
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUAN ZHI;DANG SHEN;CHUAN DANG SHEN;YUAN ZHI;SU HUA DANG SHEN;
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Thinleaf Milkwort;Pilose Asiabell;Szechwan Tangshen;Thinleaf Milkwort ;Moderate Asiabell;
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
100041-67-62-Dehydrocarbonylflazin2-Furanmethanol, 5-(9H-pyrido(3,4-b)indol-1-yl)-29700-20-7C09231CCRIS 4068CHEBI:69444InChI=1/C16H12N2O2/c19-9-10-5-6-14(20-10)16-15-12(7-8-17-16)11-3-1-2-4-13(11)18-15/h1-8,18-19H,9HSV3L654T9SSubstance YSYellow substance YS[5-(9H-$b-carbolin-1-yl)-2-furyl]methanol[5-(9H-Beta-carbolin-1-yl)-2-furyl]methanol[5-(9H-pyrido[3,4-b]indol-1-yl)-2-furyl]methanol[5-(9H-pyrido[3,4-b]indol-1-yl)furan-2-yl]methanolperlolyrinYUAN ZHI;党参;川党参;远志;素花党参;YUAN ZHI;DANG SHEN;CHUAN DANG SHEN;YUAN ZHI;SU HUA DANG SHEN;Thinleaf Milkwort;Pilose Asiabell;Szechwan Tangshen;Thinleaf Milkwort ;Moderate Asiabell;
Cross References
Trusted external identifiers retained for this final record.
Cas
29700-20-7
Herb
HBIN039299
Npass
NPC258048
Tcmid
16955
Tcmsp
MOL002140
Sym Map
SMIT04441SMIT17146
Tcm Id
1940
Pub Chem
160179
Tcmbank
TCMBANKIN010277TCMBANKIN054102
Etcm Ingredient
Perlolyrine
Itcmdb Generated
ITX-INGREDIENT-FCB027519365ITX-INGREDIENT-CC1B67CFB49B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.50869
Jx
1.98463
Jy
2.05574
Bic
0.69556
Cic
0.81323
Phi
2.37126
Sic
0.81183
Log D
3.21
Sc 0
20
Sc 1
23
Sc 2
33
Alog P
2.988
Chi 0
13.5267
Chi 1
9.8645
Chi 2
8.71396
In Ch I
InChI=1S/C16H12N2O2/c19-9-10-5-6-14(20-10)16-15-12(7-8-17-16)11-3-1-2-4-13(11)18-15/h1-8,18-19H,9H2
Mol Wt
264.2839999999999
Pmi X
128.831
Cas Id
29700-20-7
Energy
76.06
Sc 3 C
7
Sc 3 P
48
Smiles
C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C4=CC=C(O4)CO
Zagreb
112
Chi 3 C
1.08178
Chi 3 P
8.03216
Chi V 0
10.6286
Chi V 1
6.41987
Chi V 2
4.67677
Kappa 1
13.6484
Kappa 2
5.65289
Kappa 3
2.39062
Mol Log P
3.468400000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
75.013
Chi 3 Ch
0
Dipole X
-3.11744
Dipole Y
-3.29265
Dipole Z
-0.00305
Iac Mean
1.53063
In Ch Ikey
KFUCYPGCMLPUMT-UHFFFAOYSA-N
Is Chiral
0
Ob Score
65.9477525965.94775365.948
Suppress
1
Tcm Name
YUAN ZHI;党参;川党参;远志;素花党参;
Admet Bbb
-0.175
Chi V 3 C
0.47716
Chi V 3 P
3.47876
Es Sum D O
0
Es Sum T N
0
E Adj Equ
287.194
E Adj Mag
398.93
Hba Count
2
Hbd Count
2
Iac Total
48.9804
Jurs Rasa
0.80757
Jurs Rncg
0.25674
Jurs Rncs
12.4892
Jurs Rpcg
0.21866
Jurs Rpcs
1.37311
Jurs Rpsa
0.19242
Jurs Sasa
432.763
Jurs Tasa
349.488
Jurs Tpsa
83.2745
Num Atoms
20
Num Bonds
23
Num Rings
4
Shadow Xy
75.4553
Shadow Xz
35.3787
Shadow Yz
26.2421
Shadow Nu
3.68413
Tcm Name2
YUAN ZHI;DANG SHEN;CHUAN DANG SHEN;YUAN ZHI;SU HUA DANG SHEN;
V Adj Equ
205.926
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/6725.mol2
Reference
538, 5508
Chi V 3 Ch
0
Dipole Mag
4.5343
Es Sum Aa N
4.413
Es Sum Aa O
5.59
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
9.103
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.2546
Kappa 2 Am
4.21386
Kappa 3 Am
1.65945
Num Hdonors
2
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
15.511
Es Sum Aa Nh
3.387
Es Sum Aaa C
4.311
Es Sum Aas C
1.958
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
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-186.406
Jurs Dpsa 3
45.6557
Jurs Fnsa 1
0.71536
Jurs Fnsa 2
-1.08528
Jurs Fnsa 3
-0.08832
Jurs Fpsa 1
0.28463
Jurs Fpsa 2
0.14652
Jurs Fpsa 3
0.01717
Jurs Pnsa 1
309.585
Jurs Pnsa 2
-469.668
Jurs Pnsa 3
-38.2212
Jurs Ppsa 1
123.178
Jurs Ppsa 3
7.43452
Jurs Wnsa 1
133.977
Jurs Wnsa 2
-203.255
Jurs Wnsa 3
-16.5407
Jurs Wpsa 1
53.307
Jurs Wpsa 3
3.21738
Num Pi Bonds
0
Tcm Name En
Thinleaf Milkwort;Pilose Asiabell;Szechwan Tangshen;Thinleaf Milkwort ;Moderate Asiabell;
Admet Psa 2 D
59.685
Es Count Aa N
1
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.109
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
2.988
Admet Ext Ppb
0.082887
Drug Likeness
0.582
Es Count Aa Ch
8
Es Count Aa Nh
1
Es Count Aaa C
4
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
0
Es Count S Ch3
0
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
3
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
20
Organic Count
20
Rad Of Gyration
3.19689
Shadow Xyfrac
0.62649
Shadow Xzfrac
0.82892
Shadow Yzfrac
0.80272
Strain Energy
36.35
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
264.09
Molecular Sasa
447.521
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.5395
Shadow Ylength
9.6048
Shadow Zlength
3.40365
Admet Bbb Level
2
Isomeric Smiles
C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C4=CC=C(O4)CO
Molecular Savol
398.829
Molecule Weight
264.3
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.17991
Admet Solubility
-4.555
Canonical Smiles
C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C4=CC=C(O4)CO
Herb Alias Names
29700-20-7perlolyrinSubstance YS[5-(9H-pyrido[3,4-b]indol-1-yl)furan-2-yl]methanolYellow substance YSCHEBI:69444SV3L654T9S2-Furanmethanol, 5-(9H-pyrido(3,4-b)indol-1-yl)-(5-{9H-PYRIDO[3,4-B]INDOL-1-YL}FURAN-2-YL)METHANOL
Minimized Energy
39.71
Molecular Weight
264.090
Molecular Volume
189.33
Molecular Weight
264.28
Num Macro Chains
0
Molecular Formula
C16H12N2O2
Molecular Formula
C16H12N2O2
Molecular Formula
C16H12N2O2
Num Rotatable Bonds
2
Num Aromatic Bonds
20
Num Aromatic Rings
4
Num Explicit Atoms
20
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
4441.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
104.438
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.621
Admet Ext Hepatotoxic
4.68449
Admet Unknown Alog P98
0
Molecular Surface Area
254.8
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
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
62.05
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.233
Admet Ext Ppb Applicability#Md
11.0926
Fda Maximum Daily Dose (Fdamdd)
0.485
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.3458
Admet Ext Ppb Applicability#Mdpvalue
0.43875
Molecular Fractional Polar Surface Area
0.243
Admet Ext Hepatotoxic Applicability#Md
12.6027
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000133
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000012
Quantitative Estimate Of Drug Likeness（Qed）
0.582