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Herb: 5Ingredient: 1Target: 12Links: 17
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30972
- Core Entity Id
- 37610
- Source Entity Count
- 1
- Preferred Name
- Pterocarpine
- Name En
- Pubchem Id
- 1715306
- Smiles Canonical
- COc1ccc2c(c1)OC[C@H]1c3cc4c(cc3O[C@@H]21)OCO4
- Molecular Formula
- C17H14O5
- Molecular Weight
- 298.2940
- Inchikey
- YLZYAUCOYZKLMA-SJCJKPOMSA-N
- Inchi
- InChI=1S/C17H14O5/c1-18-9-2-3-10-13(4-9)19-7-12-11-5-15-16(21-8-20-15)6-14(11)22-17(10)12/h2-6,12,17H,7-8H2,1H3/t12-,17-/m0/s1
- Isomeric Smiles
- COC1=CC2=C(C=C1)[C@H]3[C@@H](CO2)C4=CC5=C(C=C4O3)OCO5
- Cas Id
- 524-97-0
- Ob Score
- 12.4650
- Mol Logp
- 3.0336
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8100
- Polar Surface Area
- 46.1500
- Molecular Volume
- 225.6900
- Alogp
- 2.6920
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pterocarpine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pterocarpine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pterocarpine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pterocarpine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pterocarpine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
山豆根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN DOU GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tonkin Sophora Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-cis-Pterocarpin
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-cis-Pterocarpin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methoxy maackiain
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methoxy maackiain
Role
alias
Source
HERB_v2
Preferred
No
Name
524-97-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
524-97-0
Role
alias
Source
HERB_v2
Preferred
No
Name
NZ7T2XO0S1
Role
alias
Source
itcmdb_public
Preferred
No
Name
NZ7T2XO0S1
Role
alias
Source
HERB_v2
Preferred
No
Name
Pterocarpin
Role
alias
Source
HERB_v2
Preferred
No
Name
Pterocarpin [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Pterocarpin [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pterocarpin, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-NZ7T2XO0S1
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-NZ7T2XO0S1
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC02048856
Role
alias
Source
TCMBank
Preferred
No
Name
pterocarpine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
山豆根SHAN DOU GENTonkin Sophora Root(-)-cis-Pterocarpin3-Methoxy maackiain524-97-0NZ7T2XO0S1PterocarpinPterocarpin [MI]Pterocarpin, (-)-UNII-NZ7T2XO0S1ZINC02048856
Cross References
Trusted external identifiers retained for this final record.
Cas
524-97-0
Herb
HBIN041156
Npass
NPC300798
Tcmid
1808924181
Tcmsp
MOL006638
Sym Map
SMIT08220SMIT17360SMIT18547
Tcm Id
1481
Pub Chem
1715306
Tcmbank
TCMBANKIN057035TCMBANKIN061884
Etcm Ingredient
Pterocarpine
Itcmdb Generated
ITX-INGREDIENT-DCC4926153ECITX-INGREDIENT-ECD90B73E4B2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.3908
Jx
1.51198
Jy
1.6002
Bic
0.67816
Cic
1.06862
Phi
2.67527
Sic
0.76036
Log D
2.692
Sc 0
22
Sc 1
26
Sc 2
39
Alog P
2.692
Chi 0
14.6814
Chi 1
10.8308
Chi 2
9.99842
In Ch I
InChI=1S/C17H14O5/c1-18-9-2-3-10-13(4-9)19-7-12-11-5-15-16(21-8-20-15)6-14(11)22-17(10)12/h2-6,12,17H,7-8H2,1H3/t12-,17-/m0/s1
Mol Wt
298.294
Pmi X
57.7523
Cas Id
524-97-0
Energy
77.56
Sc 3 C
9
Sc 3 P
58
Smiles
C1([H])([H])Oc(c([H])c(O[C@@]([H])(c(c([H])c([H])c(OC([H])([H])[H])c2[H])c2OC3([H])[H])[C@@]34[H])c4c5[H])c5O1
Zagreb
130
Chi 3 C
1.41512
Chi 3 P
9.42512
Chi V 0
11.9969
Chi V 1
7.24226
Chi V 2
5.603
Kappa 1
14.3521
Kappa 2
5.52268
Kappa 3
2.25921
Mol Log P
3.033600000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
76.847
Chi 3 Ch
0
Dipole X
5.02311
Dipole Y
0.6301
Dipole Z
1.37817
Iac Mean
1.4366
In Ch Ikey
YLZYAUCOYZKLMA-SJCJKPOMSA-N
Is Chiral
0
Ob Score
12.46512.4652215
Suppress
1
Tcm Name
山豆根
Admet Bbb
-0.028
Chi V 3 C
0.6563
Chi V 3 P
4.46951
Es Sum D O
0
Es Sum T N
0
E Adj Equ
348.78
E Adj Mag
490.261
Hba Count
5
Hbd Count
0
Iac Total
51.7178
Jurs Rasa
0.76195
Jurs Rncg
0.19671
Jurs Rncs
4.3418
Jurs Rpcg
0.17949
Jurs Rpcs
8.88724
Jurs Rpsa
0.23804
Jurs Sasa
450.113
Jurs Tasa
342.967
Jurs Tpsa
107.146
Num Atoms
22
Num Bonds
26
Num Rings
5
Shadow Xy
73.6326
Shadow Xz
60.3589
Shadow Yz
24.3726
Shadow Nu
3.25765
Tcm Name2
SHAN DOU GEN
V Adj Equ
238.196
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/7124.mol2
Reference
5,6,658
Chi V 3 Ch
0
Dipole Mag
5.24672
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
28.251
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7513
Kappa 2 Am
4.61567
Kappa 3 Am
1.81341
Num Hdonors
0
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
9.781
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
6.163
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
1.649
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
16.0322
Jurs Dpsa 3
55.3771
Jurs Fnsa 1
0.48219
Jurs Fnsa 2
-0.856
Jurs Fnsa 3
-0.08525
Jurs Fpsa 1
0.5178
Jurs Fpsa 2
0.4575
Jurs Fpsa 3
0.03778
Jurs Pnsa 1
217.041
Jurs Pnsa 2
-385.295
Jurs Pnsa 3
-38.3684
Jurs Ppsa 1
233.073
Jurs Ppsa 3
17.0087
Jurs Wnsa 1
97.6929
Jurs Wnsa 2
-173.427
Jurs Wnsa 3
-17.2701
Jurs Wpsa 1
104.909
Jurs Wpsa 3
7.65585
Num Pi Bonds
0
Tcm Name En
Tonkin Sophora Root
Admet Psa 2 D
44.65
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
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.85
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.136
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
2.693
Admet Ext Ppb
7.15905
Drug Likeness
0.81
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
1
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
5
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
24
Organic Count
22
Rad Of Gyration
4.00653
Shadow Xyfrac
0.70473
Shadow Xzfrac
0.74015
Shadow Yzfrac
0.7599
Strain Energy
42.51
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
298.084
Molecular Sasa
465.491
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.2991
Shadow Ylength
6.41038
Shadow Zlength
5.00331
Admet Bbb Level
2
Isomeric Smiles
COC1=CC2=C(C=C1)[C@H]3[C@@H](CO2)C4=CC5=C(C=C4O3)OCO5
Molecular Savol
411.455
Molecule Weight
298.31
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.318746
Admet Solubility
-4.593
Canonical Smiles
COC1=CC2=C(C=C1)C3C(CO2)C4=CC5=C(C=C4O3)OCO5
Herb Alias Names
Pterocarpin(-)-PterocarpinPterocarpin [MI]3-Methoxy maackiain524-97-0(-)-cis-PterocarpinPterocarpin, (-)-UNII-NZ7T2XO0S1NZ7T2XO0S1
Minimized Energy
35.05
Molecular Weight
298.080
Molecular Volume
225.69
Molecular Weight
298.29
Num Macro Chains
0
Molecular Formula
C17H14O5
Molecular Formula
C17H14O5
Molecular Formula
C17H14O5
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
8220.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
46.8049
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.91
Admet Ext Hepatotoxic
1.81397
Admet Unknown Alog P98
0
Molecular Surface Area
263.4
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
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
46.15
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.1
Admet Ext Ppb Applicability#Md
8.97471
Fda Maximum Daily Dose (Fdamdd)
0.791
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.52205
Admet Ext Ppb Applicability#Mdpvalue
0.997087
Molecular Fractional Polar Surface Area
0.175
Admet Ext Hepatotoxic Applicability#Md
8.66578
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.221759
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.626154
Quantitative Estimate Of Drug Likeness（Qed）
0.810