ITCMDBv1
IngredientID 29219

Paulownin

C20H18O7

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Herb: 12Ingredient: 1Target: 1Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29219
Core Entity Id
35664
Source Entity Count
1
Preferred Name
Paulownin
Name En
Pubchem Id
11068649
Smiles Canonical
O[C@@]12CO[C@@H](c3ccc4c(c3)OCO4)[C@@H]1CO[C@H]2c1ccc2c(c1)OCO2
Molecular Formula
C20H18O7
Molecular Weight
370.3570
Inchikey
CAQZFLPWHBKTTR-KJYZGMDISA-N
Inchi
InChI=1S/C20H18O7/c21-20-8-23-18(11-1-3-14-16(5-11)26-9-24-14)13(20)7-22-19(20)12-2-4-15-17(6-12)27-10-25-15/h1-6,13,18-19,21H,7-10H2
Isomeric Smiles
C1C2C(OCC2(C(O1)C3=CC4=C(C=C3)OCO4)O)C5=CC6=C(C=C5)OCO6
Cas Id
Ob Score
4.9509
Mol Logp
2.3341
Num H Donors
1
Num H Acceptors
7
Num Rotatable Bonds
2
Drug Likeness
0.8700
Polar Surface Area
75.6100
Molecular Volume
276.4500
Alogp
1.7190

Names

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

Name
Paulownin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-paulownin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-paulownin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isopaulownin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isopaulownin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isopaulownin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isopaulownin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Paulownin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Paulownin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Paulownin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
paulownin; (+)-paulownin; isopaulownin; (-)-paulownin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
毛泡桐
Role
TCM_name
Source
TCMBank
Preferred
No
Name
西南猫尾树;毛泡桐;云南石梓;多边白莱氏菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO PAO TONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XI NAN MAO WEI SHU;MAO PAO TONG;YUN NAN SHI ZI;DUO BIAN HUA BAI LAI SHI JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Royal Paulownia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Stipulate Dolichandrone;Royal Paulownia;Malay Bushbeech
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,3aR,4S,6aS)-1,4-bis(1,3-benzodioxol-5-yl)-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-6a-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,3aS,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo(3,4-c)furan-3a-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,3aS,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
13040-46-5
Role
alias
Source
TCMBank
Preferred
No
Name
13040-46-5
Role
alias
Source
HERB_v2
Preferred
No
Name
13040-46-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H,3H-Furo(3,4-c)furan-3a(4H)-ol, 1,4-bis(1,3-benzodioxol-5-yl)dihydro-, (1alpha,3aalpha,4alpha,6aalpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H,3H-Furo(3,4-c)furan-3a(4H)-ol, 1,4-bis(1,3-benzodioxol-5-yl)dihydro-, (1alpha,3aalpha,4alpha,6aalpha)-
Role
alias
Source
TCMBank
Preferred
No
Name
1H,3H-Furo(3,4-c)furan-3a(4H)-ol, 1,4-bis(1,3-benzodioxol-5-yl)dihydro-, (1alpha,3aalpha,4alpha,6aalpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,6-bis(1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo(3,4-c)furan-3a-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,6-bis(1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon1_001000
Role
alias
Source
TCMBank
Preferred
No
Name
B0005-189995
Role
alias
Source
itcmdb_public
Preferred
No
Name
B0005-189995
Role
alias
Source
HERB_v2
Preferred
No
Name
BCP18483
Role
alias
Source
itcmdb_public
Preferred
No
Name
BCP18483
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL479911
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL479911
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10156507
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10156507
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epipaulownin
Role
alias
Source
TCMBank
Preferred
No
Name
Epipaulownin
Role
alias
Source
SymMap_v2
Preferred
No
Name
MEGxp0_001306
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD20261059
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD20261059
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-340569
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC340569
Role
alias
Source
HERB_v2
Preferred
No
Name
PAULOWIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
PAULOWIN
Role
alias
Source
HERB_v2
Preferred
No
Name
Paulownin?
Role
alias
Source
HERB_v2
Preferred
No
Name
Paulownin?
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL10037549
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL10037549
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL662427
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL662427
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC05037439
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-paulowninIsopaulowninpaulownin; (+)-paulownin; isopaulownin; (-)-paulownin毛泡桐西南猫尾树;毛泡桐;云南石梓;多边白莱氏菊MAO PAO TONGXI NAN MAO WEI SHU;MAO PAO TONG;YUN NAN SHI ZI;DUO BIAN HUA BAI LAI SHI JURoyal PaulowniaStipulate Dolichandrone;Royal Paulownia;Malay Bushbeech(1R,3aR,4S,6aS)-1,4-bis(1,3-benzodioxol-5-yl)-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-6a-ol(3R,3aS,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo(3,4-c)furan-3a-ol(3R,3aS,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol13040-46-51H,3H-Furo(3,4-c)furan-3a(4H)-ol, 1,4-bis(1,3-benzodioxol-5-yl)dihydro-, (1alpha,3aalpha,4alpha,6aalpha)-3,6-bis(1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo(3,4-c)furan-3a-ol3,6-bis(1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-olACon1_001000B0005-189995BCP18483CHEMBL479911DTXSID10156507EpipaulowninMEGxp0_001306MFCD20261059NSC-340569NSC340569PAULOWINPaulownin?SCHEMBL10037549SCHEMBL662427ZINC05037439

Cross References

Trusted external identifiers retained for this final record.

Cas
13040-46-5
Hit
C0998
Herb
HBIN031015HBIN038970HBIN038971HBIN038972
Npass
NPC101807NPC266588NPC324783NPC71722
Tcmid
11578167223262632965
Tcmsp
MOL011922
Sym Map
SMIT00825
Tcm Id
201024944
Pub Chem
110686491374782830841313321512
Tcmbank
TCMBANKIN010172TCMBANKIN050982TCMBANKIN052757TCMBANKIN058568
Etcm Ingredient
IsopaulowninPaulownin
Itcmdb Generated
ITX-INGREDIENT-4F3CEB413545ITX-INGREDIENT-6B25F61B50FDITX-INGREDIENT-6B8B33CE7DD7ITX-INGREDIENT-CB3B4103C6EC

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.2599
Jx
1.25129
Jy
1.32959
Bic
0.62117
Cic
1.49498
Phi
3.48421
Sic
0.68559
Log D
1.719
Sc 0
27
Sc 1
32
Sc 2
49
Type
Other ingredients
Alog P
1.719
Chi 0
18.0099
Chi 1
13.2213
Chi 2
12.5471
In Ch I
InChI=1S/C20H18O7/c21-20-8-23-18(11-1-3-14-16(5-11)26-9-24-14)13(20)7-22-19(20)12-2-4-15-17(6-12)27-10-25-15/h1-6,13,18-19,21H,7-10H2InChI=1S/C20H18O7/c21-20-8-23-18(11-1-3-14-16(5-11)26-9-24-14)13(20)7-22-19(20)12-2-4-15-17(6-12)27-10-25-15/h1-6,13,18-19,21H,7-10H2/t13-,18-,19+,20-/m1/s1InChI=1S/C20H18O7/c21-20-8-23-18(11-1-3-14-16(5-11)26-9-24-14)13(20)7-22-19(20)12-2-4-15-17(6-12)27-10-25-15/h1-6,13,18-19,21H,7-10H2/t13-,18-,19-,20-/m0/s1InChI=1S/C20H18O7/c21-20-8-23-18(11-1-3-14-16(5-11)26-9-24-14)13(20)7-22-19(20)12-2-4-15-17(6-12)27-10-25-15/h1-6,13,18-19,21H,7-10H2/t13-,18-,19-,20-/m1/s1
Mol Wt
370.3570000000001
Pmi X
80.061291.0496
Energy
103.52125.18
Sc 3 C
13
Sc 3 P
73
Smiles
C1([H])([H])[C@@](O[H])([C@]([H])(c2c([H])c([H])c(OC([H])([H])O3)c3c2[H])OC4([H])[H])[C@]4([H])[C@]([H])(c5c([H])c([H])c(OC([H])([H])O6)c6c5[H])O1C1C2C(OCC2(C(O1)C3=CC4=C(C=C3)OCO4)O)C5=CC6=C(C=C5)OCO6c1([H])c([H])c(OC([H])([H])O2)c2c([H])c1[C@@]3([H])OC([H])([H])[C@]([H])([C@]([H])(c4c([H])c([H])c(OC([H])([H])O5)c5c4[H])OC6([H])[H])[C@@]36O[H]
Zagreb
162
Chi 3 C
2.06455
Chi 3 P
11.851
Chi V 0
14.4213
Chi V 1
8.96946
Chi V 2
7.26809
Kappa 1
17.8242
Kappa 2
6.76801
Kappa 3
2.81028
Mol Log P
2.3341
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
90.626
Chi 3 Ch
0
Dipole X
-0.21231-0.27616
Dipole Y
-0.306121.08671
Dipole Z
-1.254151.24402
Iac Mean
1.46632
In Ch Ikey
CAQZFLPWHBKTTR-KJYZGMDISA-NCAQZFLPWHBKTTR-NWTFUFRBSA-NCAQZFLPWHBKTTR-UHFFFAOYSA-NCAQZFLPWHBKTTR-WNISUXOKSA-N
Is Chiral
0
Ob Score
4.9509324.950932444.951
Suppress
0
Tcm Name
毛泡桐西南猫尾树;毛泡桐;云南石梓;多边白莱氏菊
Admet Bbb
-0.8
Chi V 3 C
1.04793
Chi V 3 P
5.82265
Es Sum D O
0
Es Sum T N
0
E Adj Equ
466.15
E Adj Mag
648.242
Hba Count
6
Hbd Count
0
Iac Total
65.9847
Jurs Rasa
0.672260.6878
Jurs Rncg
0.14609
Jurs Rncs
4.508175.04039
Jurs Rpcg
0.12537
Jurs Rpcs
6.32892
Jurs Rpsa
0.312190.32773
Jurs Sasa
529.897530.284
Jurs Tasa
356.493364.463
Jurs Tpsa
165.434173.791
Num Atoms
27
Num Bonds
32
Num Rings
6
Shadow Xy
91.782392.322
Shadow Xz
63.124365.1596
Shadow Yz
26.962129.1642
Shadow Nu
3.202653.29661
Tcm Name2
MAO PAO TONGXI NAN MAO WEI SHU;MAO PAO TONG;YUN NAN SHI ZI;DUO BIAN HUA BAI LAI SHI JU
V Adj Equ
312.781
V Adj Mag
384
Mol2 Path
/TCM_database/2003_3d_all/4482.mol2/TCM_database/2003_3d_all/6657.mol2
Reference
6, 6586, 660
Chi V 3 Ch
0
Dipole Mag
1.30831.67476
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
11.439
Es Sum Ss O
33.734
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.1451
Kappa 2 Am
5.82675
Kappa 3 Am
2.34295
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
4
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
11.393
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.635
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
-109.641-132.732
Jurs Dpsa 3
86.145388.2463
Jurs Fnsa 1
0.603450.62515
Jurs Fnsa 2
-1.58544-1.64245
Jurs Fnsa 3
-0.11554-0.12146
Jurs Fpsa 1
0.374840.39654
Jurs Fpsa 2
0.474140.50158
Jurs Fpsa 3
0.044950.04703
Jurs Pnsa 1
319.769331.508
Jurs Pnsa 2
-840.119-870.96
Jurs Pnsa 3
-61.2204-64.4051
Jurs Ppsa 1
198.776210.128
Jurs Ppsa 3
23.841224.9249
Jurs Wnsa 1
169.444175.793
Jurs Wnsa 2
-445.176-461.856
Jurs Wnsa 3
-32.4405-34.153
Jurs Wpsa 1
105.408111.346
Jurs Wpsa 3
12.642613.2076
Num Pi Bonds
0
Tcm Name En
Royal PaulowniaStipulate Dolichandrone;Royal Paulownia;Malay Bushbeech
Admet Psa 2 D
74.396
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
6
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.059
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.91
Es Sum Sss Nh
0
Es Sum Ssss C
-1.103
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
1
Admet Alog P98
1.719
Admet Ext Ppb
1.27538
Drug Likeness
0.87
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
7
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
29
Organic Count
27
Rad Of Gyration
4.869634.9703
Shadow Xyfrac
0.715190.71859
Shadow Xzfrac
0.607190.60858
Shadow Yzfrac
0.692610.72701
Strain Energy
46.5268.45
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
370.105
Molecular Sasa
531.295
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.246918.7873
Shadow Ylength
6.830767.04092
Shadow Zlength
5.697425.69894
Admet Bbb Level
3
Isomeric Smiles
C1C2C(OCC2(C(O1)C3=CC4=C(C=C3)OCO4)O)C5=CC6=C(C=C5)OCO6C1[C@@H]2[C@H](OC[C@@]2([C@@H](O1)C3=CC4=C(C=C3)OCO4)O)C5=CC6=C(C=C5)OCO6C1[C@@H]2[C@H](OC[C@@]2([C@H](O1)C3=CC4=C(C=C3)OCO4)O)C5=CC6=C(C=C5)OCO6C1[C@H]2[C@@H](OC[C@]2([C@@H](O1)C3=CC4=C(C=C3)OCO4)O)C5=CC6=C(C=C5)OCO6
Molecular Savol
467.986
Molecule Weight
370.38
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.55332
Admet Solubility
-3.717
Canonical Smiles
C1C2C(OCC2(C(O1)C3=CC4=C(C=C3)OCO4)O)C5=CC6=C(C=C5)OCO6
Minimized Energy
56.7357
Molecular Weight
370.110
Molecular Volume
276.45280.23
Molecular Weight
370.35370.353370.4 g/mol
Molecule Formula
C20H18O7
Num Macro Chains
0
Molecular Formula
C20H18O7
Molecular Formula
C20H18O7
Molecular Formula
C20H18O7
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
27
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
2
Molecular Polar Sasa
88.3371
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.436
Admet Ext Hepatotoxic
0.182319
Admet Unknown Alog P98
0
Molecular Surface Area
322.61
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
75.61
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.166
Admet Ext Ppb Applicability#Md
10.4672
Fda Maximum Daily Dose (Fdamdd)
0.3440.548
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.3706
Admet Ext Ppb Applicability#Mdpvalue
0.749652
Molecular Fractional Polar Surface Area
0.234
Admet Ext Hepatotoxic Applicability#Md
12.1393
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000011e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0000919.1e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.870