ITCMDBv1
IngredientID 29744

Phrymarolin i

C24H24O11

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29744
Core Entity Id
36244
Source Entity Count
1
Preferred Name
Phrymarolin i
Name En
Pubchem Id
442932
Smiles Canonical
COc1cc2c(cc1O[C@H]1OC[C@@H]3[C@@H](c4cc5c(cc4OC)OCO5)OC[C@]13OC(C)=O)OCO2
Molecular Formula
C24H24O11
Molecular Weight
488.4450
Inchikey
ZGBQEJGNORPNKC-PDLWQGAHSA-N
Inchi
InChI=1S/C24H24O11/c1-12(25)35-24-9-29-22(13-4-17-18(31-10-30-17)5-15(13)26-2)14(24)8-28-23(24)34-21-7-20-19(32-11-33-20)6-16(21)27-3/h4-7,14,22-23H,8-11H2,1-3H3/t14-,22-,23+,24-/m1/s1
Isomeric Smiles
CC(=O)O[C@]12CO[C@@H]([C@H]1CO[C@H]2OC3=C(C=C4C(=C3)OCO4)OC)C5=CC6=C(C=C5OC)OCO6
Cas Id
Ob Score
Mol Logp
2.5859
Num H Donors
0
Num H Acceptors
11
Num Rotatable Bonds
6
Drug Likeness
0.5600
Polar Surface Area
109.3700
Molecular Volume
374.2100
Alogp
2.2850

Names

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

Name
Phrymarolin I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Phrymarolin i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phrymarolin i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phrymarolin-I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
巴豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BA DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Purging Croton
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((3S,3aS,6S,6aR)-6-(6-methoxy-1,3-benzodioxol-5-yl)-3-((6-methoxy-1,3-benzodioxol-5-yl)oxy)-3,4,6,6a-tetrahydro-1H-furo(3,4-c)furan-3a-yl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3AS,4S,6ar)-1-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-((6-methoxy-2H-1,3-benzodioxol-5-yl)oxy)-hexahydrofuro(3,4-c)furan-3a-yl acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,3AS,4S,6ar)-1-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-((6-methoxy-2H-1,3-benzodioxol-5-yl)oxy)-hexahydrofuro(3,4-c)furan-3a-yl acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
38303-95-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
38303-95-6
Role
alias
Source
HERB_v2
Preferred
No
Name
C10737
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10737
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8173
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8173
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID10283105
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID10283105
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60332011
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60332011
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3S,3aS,6S,6aR)-6-(6-methoxy-1,3-benzodioxol-5-yl)-3-[(6-methoxy-1,3-benzodioxol-5-yl)oxy]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
透骨草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Speranskia leptostachya
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
phrymarolin-i
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Phrymarolin-I巴豆BA DOUPurging Croton((3S,3aS,6S,6aR)-6-(6-methoxy-1,3-benzodioxol-5-yl)-3-((6-methoxy-1,3-benzodioxol-5-yl)oxy)-3,4,6,6a-tetrahydro-1H-furo(3,4-c)furan-3a-yl) acetate(1S,3AS,4S,6ar)-1-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-((6-methoxy-2H-1,3-benzodioxol-5-yl)oxy)-hexahydrofuro(3,4-c)furan-3a-yl acetic acid38303-95-6C10737CHEBI:8173DTXCID10283105DTXSID60332011[(3S,3aS,6S,6aR)-6-(6-methoxy-1,3-benzodioxol-5-yl)-3-[(6-methoxy-1,3-benzodioxol-5-yl)oxy]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate透骨草Speranskia leptostachya

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN039637
Npass
NPC92096
Tcmid
1718831797
Pub Chem
442932
Tcmbank
TCMBANKIN012987TCMBANKIN039323
Etcm Ingredient
Phrymarolin I
Itcmdb Generated
ITX-INGREDIENT-029F01462F60ITX-INGREDIENT-CFB6BB603A39

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.64311
Jx
1.26196
Jy
1.37016
Bic
0.65587
Cic
1.48617
Phi
5.93397
Sic
0.71025
Log D
2.285
Sc 0
35
Sc 1
40
Sc 2
60
Alog P
2.285
Chi 0
24.1561
Chi 1
17.0183
Chi 2
15.7557
In Ch I
InChI=1S/C24H24O11/c1-12(25)35-24-9-29-22(13-4-17-18(31-10-30-17)5-15(13)26-2)14(24)8-28-23(24)34-21-7-20-19(32-11-33-20)6-16(21)27-3/h4-7,14,22-23H,8-11H2,1-3H3/t14-,22-,23+,24-/m1/s1
Mol Wt
488.4450000000003
Pmi X
281.703
Energy
117.7
Sc 3 C
16
Sc 3 P
88
Smiles
c12c(OC([H])([H])O1)c([H])c(OC([H])([H])[H])c([C@]3([H])[C@@]([H])(C([H])([H])O[C@@]4(Oc5c(OC([H])([H])[H])c([H])c(OC([H])([H])O6)c6c5[H])[H])[C@]4(OC(C([H])([H])[H])=O)C([H])([H])O3)c2[H]
Zagreb
200
Chi 3 C
2.63364
Chi 3 P
14.1084
Chi V 0
19.3606
Chi V 1
11.0674
Chi V 2
8.47355
Kappa 1
25.2875
Kappa 2
10.285
Kappa 3
4.49586
Mol Log P
2.585900000000001
Sc 3 Ch
0
Alog P Mr
113.711
Chi 3 Ch
0
Dipole X
-2.42541
Dipole Y
0.81008
Dipole Z
0.63223
Iac Mean
1.50752
In Ch Ikey
ZGBQEJGNORPNKC-PDLWQGAHSA-N
Is Chiral
0
Tcm Name
巴豆
Admet Bbb
-1.135
Chi V 3 C
1.1657
Chi V 3 P
6.56575
Es Sum D O
12.219
Es Sum T N
0
E Adj Equ
614.898
E Adj Mag
828.827
Hba Count
11
Hbd Count
0
Iac Total
88.944
Jurs Rasa
0.73316
Jurs Rncg
0.10336
Jurs Rncs
1.72778
Jurs Rpcg
0.12358
Jurs Rpcs
0.26863
Jurs Rpsa
0.26683
Jurs Sasa
663.47
Jurs Tasa
486.434
Jurs Tpsa
177.036
Num Atoms
35
Num Bonds
40
Num Rings
6
Shadow Xy
118.598
Shadow Xz
76.0211
Shadow Yz
46.1362
Shadow Nu
2.99803
Tcm Name2
BA DOU
V Adj Equ
426.493
V Adj Mag
505.754
Mol2 Path
/TCM_database/2003_3d_all/6816.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
2.63411
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
57.386
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.1292
Kappa 2 Am
8.97953
Kappa 3 Am
3.81011
Num Hdonors
0
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
4
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.916
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.335
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.479
Es Sum S Ch3
4.43
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
270.753
Jurs Dpsa 3
89.53
Jurs Fnsa 1
0.29595
Jurs Fnsa 2
-1.05837
Jurs Fnsa 3
-0.08428
Jurs Fpsa 1
0.70404
Jurs Fpsa 2
1.47246
Jurs Fpsa 3
0.05066
Jurs Pnsa 1
196.358
Jurs Pnsa 2
-702.193
Jurs Pnsa 3
-55.9158
Jurs Ppsa 1
467.112
Jurs Ppsa 3
33.6142
Jurs Wnsa 1
130.278
Jurs Wnsa 2
-465.884
Jurs Wnsa 3
-37.0985
Jurs Wpsa 1
309.915
Jurs Wpsa 3
22.302
Num Pi Bonds
0
Tcm Name En
Purging Croton
Admet Psa 2 D
106.601
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
10
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.502
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.855
Es Sum Sss Nh
0
Es Sum Ssss C
-1.21
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
0
Admet Alog P98
2.285
Admet Ext Ppb
3.3408
Drug Likeness
0.56
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
1
Es Count S Ch3
3
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
11
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
29
Organic Count
35
Rad Of Gyration
5.22852
Shadow Xyfrac
0.53287
Shadow Xzfrac
0.58983
Shadow Yzfrac
0.62147
Strain Energy
60.57
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
488.132
Molecular Sasa
672.281
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.6571
Shadow Ylength
11.3223
Shadow Zlength
6.55665
Admet Bbb Level
3
Isomeric Smiles
CC(=O)O[C@]12CO[C@@H]([C@H]1CO[C@H]2OC3=C(C=C4C(=C3)OCO4)OC)C5=CC6=C(C=C5OC)OCO6
Molecular Savol
590.213
Num Atom Classes
35
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.67598
Admet Solubility
-3.99
Canonical Smiles
CC(=O)OC12COC(C1COC2OC3=C(C=C4C(=C3)OCO4)OC)C5=CC6=C(C=C5OC)OCO6
Herb Alias Names
38303-95-6[(3S,3aS,6S,6aR)-6-(6-methoxy-1,3-benzodioxol-5-yl)-3-[(6-methoxy-1,3-benzodioxol-5-yl)oxy]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetateDTXSID60332011C10737((3S,3aS,6S,6aR)-6-(6-methoxy-1,3-benzodioxol-5-yl)-3-((6-methoxy-1,3-benzodioxol-5-yl)oxy)-3,4,6,6a-tetrahydro-1H-furo(3,4-c)furan-3a-yl) acetate(1S,3AS,4S,6ar)-1-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-((6-methoxy-2H-1,3-benzodioxol-5-yl)oxy)-hexahydrofuro(3,4-c)furan-3a-yl acetic acid(1S,3AS,4S,6ar)-1-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-[(6-methoxy-2H-1,3-benzodioxol-5-yl)oxy]-hexahydrofuro[3,4-c]furan-3a-yl acetic acidCHEBI:8173DTXCID10283105
Minimized Energy
57.13
Molecular Weight
488.130
Molecular Volume
374.21
Molecular Weight
488.441
Num Macro Chains
0
Molecular Formula
C24H24O11
Molecular Formula
C24H24O11
Molecular Formula
C24H24O11
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
35
Num Explicit Bonds
40
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
7
Molecular Polar Sasa
103.798
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.758
Admet Ext Hepatotoxic
0.920034
Admet Unknown Alog P98
0
Molecular Surface Area
451.49
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
109.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.154
Admet Ext Ppb Applicability#Md
18.6119
Fda Maximum Daily Dose (Fdamdd)
0.259
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.8837
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.242
Admet Ext Hepatotoxic Applicability#Md
11.5971
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000783
Quantitative Estimate Of Drug Likeness（Qed）
0.560