ITCMDBv1
IngredientID 4483

(?)-3-hydroxy-4-methoxy-8-9-methylenedioxypterocarpan

C17H14O6

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Herb: 3Ingredient: 1Target: 12Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
4483
Core Entity Id
8172
Source Entity Count
1
Preferred Name
(?)-3-hydroxy-4-methoxy-8-9-methylenedioxypterocarpan
Name En
Pubchem Id
10638973
Smiles Canonical
COC1=C(C2=C(C=C1)C3C(CO2)C4=CC5=C(C=C4O3)OCO5)O
Molecular Formula
C17H14O6
Molecular Weight
314.2930
Inchikey
UXAJJVDCDOFKCY-UHFFFAOYSA-N
Inchi
InChI=1S/C17H14O6/c1-19-11-3-2-8-16-10(6-20-17(8)15(11)18)9-4-13-14(22-7-21-13)5-12(9)23-16/h2-5,10,16,18H,6-7H2,1H3/t10-,16-/m1/s1
Isomeric Smiles
COC1=C(C2=C(C=C1)[C@@H]3[C@H](CO2)C4=CC5=C(C=C4O3)OCO5)O
Cas Id
69626-65-9
Ob Score
8.4460
Mol Logp
2.7392
Num H Donors
1
Num H Acceptors
6
Num Rotatable Bonds
1
Drug Likeness
0.8730
Polar Surface Area
66.3800
Molecular Volume
233.2300
Alogp
2.4510

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(-)-3-Hydroxy-4-Methoxy-8-9-Methylenedioxy Pterocarpan
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-3-Hydroxy-4-Methoxy-8-9-Methylenedioxy Pterocarpan
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(-)-3-Hydroxy-4-methoxy-8-9-methylenedioxy pterocarpan
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-3-Hydroxy-4-methoxy-8-9-methylenedioxy pterocarpan
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-3-hydroxy-4-methoxy-8-9-methylenedioxy pterocarpan
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(?)-3-hydroxy-4-methoxy-8-9-methylenedioxypterocarpan
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
灰叶根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUI YE GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Purple Tephrosia Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-3-hydroxy-4-methoxy-8-9-methylenedioxy pterocarpan
Role
alias
Source
TCMBank
Preferred
No
Name
17-methoxy-5,7,11,19-tetraoxapentacyclo(10.8.0.02,10.04,8.013,18)icosa-2,4(8),9,13(18),14,16-hexaen-16-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
17-methoxy-5,7,11,19-tetraoxapentacyclo(10.8.0.02,10.04,8.013,18)icosa-2,4(8),9,13(18),14,16-hexaen-16-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2694-69-1
Role
alias
Source
HERB_v2
Preferred
No
Name
2694-69-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methoxymaackiain
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methoxymaackiain
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methoxymaackiain
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-Methoxymaackiain
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL452773
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL452773
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12070081
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12070081
Role
alias
Source
SymMap_v2
Preferred
No
Name
LMPK12070081
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12070081
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-3-Hydroxy-4-Methoxy-8-9-Methylenedioxy Pterocarpan灰叶根HUI YE GENPurple Tephrosia Root17-methoxy-5,7,11,19-tetraoxapentacyclo(10.8.0.02,10.04,8.013,18)icosa-2,4(8),9,13(18),14,16-hexaen-16-ol2694-69-14-MethoxymaackiainCHEMBL452773LMPK12070081

Cross References

Trusted external identifiers retained for this final record.

Cas
69626-65-9
Herb
HBIN008661HBIN008662
Npass
NPC200519NPC301961
Tcmid
1042031222
Tcmsp
MOL013280
Sym Map
SMIT00891
Pub Chem
106389735318269
Tcmbank
TCMBANKIN031549TCMBANKIN036262TCMBANKIN038724
Etcm Ingredient
(-)-3-Hydroxy-4-methoxy-8-9-methylenedioxy pterocarpan
Itcmdb Generated
ITX-INGREDIENT-95D09CB553D5ITX-INGREDIENT-A3E9C7401CDE

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.67531
Jx
1.54112
Jy
1.63729
Bic
0.72859
Cic
0.84825
Phi
2.87006
Sic
0.81248
Log D
2.446
Sc 0
23
Sc 1
27
Sc 2
41
Type
Other ingredients
Alog P
2.451
Chi 0
15.5517
Chi 1
11.2584
Chi 2
10.4416
In Ch I
InChI=1S/C17H14O6/c1-19-11-3-2-8-16-10(6-20-17(8)15(11)18)9-4-13-14(22-7-21-13)5-12(9)23-16/h2-5,10,16,18H,6-7H2,1H3/t10-,16-/m1/s1InChI=1S/C17H14O6/c1-19-17-11(18)3-2-8-15-10(6-20-16(8)17)9-4-13-14(22-7-21-13)5-12(9)23-15/h2-5,10,15,18H,6-7H2,1H3
Mol Wt
314.293314.2930000000001
Pmi X
82.3405
Cas Id
69626-65-9
Energy
85.49
Sc 3 C
10
Sc 3 P
62
Smiles
COC1=C(C2=C(C=C1)C3C(CO2)C4=CC5=C(C=C4O3)OCO5)Oc1(O[H])c(OC([H])([H])[H])c(OC([H])([H])[C@@]([H])(c(c([H])c(OC([H])([H])O2)c2c3[H])c3O4)[C@@]45[H])c5c([H])c1[H]
Zagreb
136
Chi 3 C
1.55219
Chi 3 P
9.91802
Chi V 0
12.3668
Chi V 1
7.38851
Chi V 2
5.73553
Kappa 1
15.2702
Kappa 2
5.77156
Kappa 3
2.28928
Mol Log P
2.7392000000000012.739200000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
78.541
Chi 3 Ch
0
Dipole X
0.99275
Dipole Y
-6.35578
Dipole Z
-1.25063
Iac Mean
1.47162
In Ch Ikey
UXAJJVDCDOFKCY-UHFFFAOYSA-NZMNZBIACDAJCIU-QLJPJBMISA-N
Is Chiral
0
Ob Score
8.4468.4460768.446076292
Suppress
0
Tcm Name
灰叶根
Admet Bbb
-0.432
Chi V 3 C
0.69594
Chi V 3 P
4.56356
Es Sum D O
0
Es Sum T N
0
E Adj Equ
369.865
E Adj Mag
521.319
Hba Count
5
Hbd Count
1
Iac Total
54.4502
Jurs Rasa
0.70684
Jurs Rncg
0.16877
Jurs Rncs
7.84813
Jurs Rpcg
0.14692
Jurs Rpcs
7.31001
Jurs Rpsa
0.29315
Jurs Sasa
461.976
Jurs Tasa
326.543
Jurs Tpsa
135.433
Num Atoms
23
Num Bonds
27
Num Rings
5
Shadow Xy
77.1323
Shadow Xz
57.7595
Shadow Yz
29.4509
Shadow Nu
2.85614
Tcm Name2
HUI YE GEN
V Adj Equ
251.567
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/4099.mol2/TCM_database/2007_3d_all/10421.mol2
Reference
1057, 110110571101
Chi V 3 Ch
0
Dipole Mag
6.55328
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
9.913
Es Sum Ss O
28.157
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.6219
Kappa 2 Am
4.84598
Kappa 3 Am
1.84629
Num Hdonors
1
Num Chains
2
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
7.25
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.088
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
1.508
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
6.10162
Jurs Dpsa 3
66.8556
Jurs Fnsa 1
0.49339
Jurs Fnsa 2
-1.04686
Jurs Fnsa 3
-0.10562
Jurs Fpsa 1
0.5066
Jurs Fpsa 2
0.54683
Jurs Fpsa 3
0.0391
Jurs Pnsa 1
227.937
Jurs Pnsa 2
-483.624
Jurs Pnsa 3
-48.7913
Jurs Ppsa 1
234.039
Jurs Ppsa 3
18.0643
Jurs Wnsa 1
105.302
Jurs Wnsa 2
-223.423
Jurs Wnsa 3
-22.5404
Jurs Wpsa 1
108.12
Jurs Wpsa 3
8.34527
Num Pi Bonds
0
Tcm Name En
Purple Tephrosia Root Purple Tephrosia Root
Admet Psa 2 D
65.466
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
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.686
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.105
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
2.45
Admet Ext Ppb
2.48325
Drug Likeness
0.873
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
6
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
24
Organic Count
23
Rad Of Gyration
4.0175
Shadow Xyfrac
0.61545
Shadow Xzfrac
0.69745
Shadow Yzfrac
0.67118
Strain Energy
46.12
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
314.079
Molecular Sasa
475.127
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.3796
Shadow Ylength
8.14878
Shadow Zlength
5.38473
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C2=C(C=C1)[C@@H]3[C@H](CO2)C4=CC5=C(C=C4O3)OCO5)OCOC1=C(C=CC2=C1OCC3C2OC4=CC5=C(C=C34)OCO5)O
Molecular Savol
420.587
Molecule Weight
314.31
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.16939
Admet Solubility
-4.206
Canonical Smiles
COC1=C(C2=C(C=C1)C3C(CO2)C4=CC5=C(C=C4O3)OCO5)OCOC1=C(C=CC2=C1OCC3C2OC4=CC5=C(C=C34)OCO5)O
Herb Alias Names
4-Methoxymaackiain17-methoxy-5,7,11,19-tetraoxapentacyclo(10.8.0.02,10.04,8.013,18)icosa-2,4(8),9,13(18),14,16-hexaen-16-ol17-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-olLMPK120700812694-69-1
Minimized Energy
39.37
Molecular Weight
314.080
Molecular Volume
233.23
Molecular Weight
314.289
Molecule Formula
C17H14O6
Num Macro Chains
0
Molecular Formula
C17H14O6
Molecular Formula
C17H14O6
Molecular Formula
C17H14O6
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
82.3064
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.294
Admet Ext Hepatotoxic
0.685122
Admet Unknown Alog P98
0
Molecular Surface Area
274.66
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
66.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.173
Admet Ext Ppb Applicability#Md
11.0023
Fda Maximum Daily Dose (Fdamdd)
0.896
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.6206
Admet Ext Ppb Applicability#Mdpvalue
0.485571
Molecular Fractional Polar Surface Area
0.241
Admet Ext Hepatotoxic Applicability#Md
9.30142
Admet Ext Cyp2 D6 Applicability#Mdpvalue
6.8e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.312896
Quantitative Estimate Of Drug Likeness（Qed）
0.873