ITCMDBv1
IngredientID 14871

Cleomiscosin b

C20H18O8

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Herb: 6Ingredient: 1Target: 12Links: 18
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14871
Core Entity Id
19694
Source Entity Count
1
Preferred Name
Cleomiscosin b
Name En
Pubchem Id
11982428
Smiles Canonical
COC1=C(C=CC(=C1)C2C(OC3=C(C=C4C=CC(=O)OC4=C3O2)OC)CO)O
Molecular Formula
C20H18O8
Molecular Weight
386.3560
Inchikey
XGADTAYOFHOFIW-NVXWUHKLSA-N
Inchi
InChI=1S/C20H18O8/c1-24-13-7-10(3-5-12(13)22)17-15(9-21)26-19-14(25-2)8-11-4-6-16(23)27-18(11)20(19)28-17/h3-8,15,17,21-22H,9H2,1-2H3/t15-,17-/m0/s1
Isomeric Smiles
COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(C=C4C=CC(=O)OC4=C3O2)OC)CO)O
Cas Id
Ob Score
13.5738
Mol Logp
2.3892
Num H Donors
2
Num H Acceptors
8
Num Rotatable Bonds
4
Drug Likeness
0.6580
Polar Surface Area
103.6800
Molecular Volume
292.2300
Alogp
2.5120

Names

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

Name
(2S,3S)-2-(4-Hydroxy-3-Methoxy-Phenyl)-5-Methoxy-3-Methylol-2,3-Dihydropyrano[5,6-H][1,4]Benzodioxin-9-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2S,3S)-2-(4-Hydroxy-3-Methoxy-Phenyl)-5-Methoxy-3-Methylol-2,3-Dihydropyrano[5,6-H][1,4]Benzodioxin-9-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S,3S)-2-(4-hydroxy-3-methoxy-phenyl)-5-methoxy-3-methylol-2,3-dihydropyrano[5,6-h][1,4]benzodioxin-9-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s,3s)-2-(4-hydroxy-3-methoxy-phenyl)-5-methoxy-3-methylol-2,3-dihydropyrano[5,6-h][1,4]benzodioxin-9-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s,3s)-2-(4-hydroxy-3-methoxy-phenyl)-5-methoxy-3-methylol-2,3-dihydropyrano[5,6-h][1,4]benzodioxin-9-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cleomiscosin B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cleomiscosin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cleomiscosin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cleomiscosin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cleomiscosin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[5,6-h][1,4]benzodioxin-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-Dihydro-3alpha-(hydroxymethyl)-2beta-(4-hydroxy-3-methoxyphenyl)-5-methoxy-9H-pyrano[2,3-f]-1,4-benzodioxin-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
76985-93-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
76985-93-8
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Pyrano(2,3-f)-1,4-benzodioxin-9-one, 2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-, trans-(+-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H-Pyrano(2,3-f)-1,4-benzodioxin-9-one, 2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-, trans-(+-)-
Role
alias
Source
TCMBank
Preferred
No
Name
9H-Pyrano(2,3-f)-1,4-benzodioxin-9-one, 2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-, trans-(+-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763544
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763544
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0086779
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0086779
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK2I0081
Role
alias
Source
TCMBank
Preferred
No
Name
DA-62386
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-62386
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00998271
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00998271
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8126
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8126
Role
alias
Source
HERB_v2
Preferred
No
Name
G88892
Role
alias
Source
itcmdb_public
Preferred
No
Name
G88892
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-123899
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-123899
Role
alias
Source
HERB_v2
Preferred
No
Name
MolPort-039-338-451
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL675410
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL675410
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL675410
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC13400406
Role
alias
Source
TCMBank
Preferred
No
Name
日本七叶树;莨菪子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
RI BEN QI YE SHU;LANG DANG ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Buckeye;Black Henbane Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S,3S)-2-(4-Hydroxy-3-Methoxy-Phenyl)-5-Methoxy-3-Methylol-2,3-Dihydropyrano[5,6-H][1,4]Benzodioxin-9-One(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[5,6-h][1,4]benzodioxin-9-one2,3-Dihydro-3alpha-(hydroxymethyl)-2beta-(4-hydroxy-3-methoxyphenyl)-5-methoxy-9H-pyrano[2,3-f]-1,4-benzodioxin-9-one76985-93-89H-Pyrano(2,3-f)-1,4-benzodioxin-9-one, 2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-, trans-(+-)-AKOS040763544CS-0086779CTK2I0081DA-62386DTXSID00998271FS-8126G88892HY-123899MolPort-039-338-451SCHEMBL675410ZINC13400406日本七叶树;莨菪子RI BEN QI YE SHU;LANG DANG ZIJapanese Buckeye;Black Henbane Seed

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN006697HBIN021103
Npass
NPC154165NPC324403
Tcmid
3830
Tcmsp
MOL010594
Sym Map
SMIT11615SMIT14714
Pub Chem
1198242814282057156875
Tcmbank
TCMBANKIN005121TCMBANKIN033568TCMBANKIN051654
Etcm Ingredient
Cleomiscosin B
Itcmdb Generated
ITX-INGREDIENT-0FEC47D24C33ITX-INGREDIENT-65052234E439

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.03914
Jx
1.74104
Jy
1.85969
Bic
0.7642
Cic
0.7682
Phi
5.0872
Sic
0.8402
Log D
2.455
Sc 0
28
Sc 1
31
Sc 2
45
Type
Other ingredients
Alog P
2.512
Chi 0
19.8361
Chi 1
13.5496
Chi 2
12.0962
In Ch I
InChI=1S/C20H18O8/c1-24-13-7-10(3-5-12(13)22)17-15(9-21)26-19-14(25-2)8-11-4-6-16(23)27-18(11)20(19)28-17/h3-8,15,17,21-22H,9H2,1-2H3/t15-,17-/m0/s1InChI=1S/C20H18O8/c1-24-13-7-10(3-5-12(13)22)17-15(9-21)26-19-14(25-2)8-11-4-6-16(23)27-18(11)20(19)28-17/h3-8,15,17,21-22H,9H2,1-2H3/t15-,17-/m1/s1
Mol Wt
386.3560000000002
Pmi X
349.944
Energy
51.51
Sc 3 C
11
Sc 3 P
64
Smiles
COC1=C(C=CC(=C1)C2C(OC3=C(C=C4C=CC(=O)OC4=C3O2)OC)CO)O
Zagreb
152
Chi 3 C
1.90204
Chi 3 P
10.9276
Chi V 0
15.1698
Chi V 1
8.51292
Chi V 2
6.21847
Kappa 1
21.2404
Kappa 2
9.01333
Kappa 3
4.12597
Mol Log P
2.389200000000001
Sc 3 Ch
0
Version
v1v1,v2
Alog P Mr
97.446
Chi 3 Ch
0
Dipole X
9.32291
Dipole Y
6.40392
Dipole Z
0.91115
Iac Mean
1.49101
In Ch Ikey
XGADTAYOFHOFIW-NVXWUHKLSA-NXGADTAYOFHOFIW-RDJZCZTQSA-N
Is Chiral
0
Ob Score
13.5737548113.57375513.574
Suppress
0
Tcm Name
日本七叶树;莨菪子
Admet Bbb
-1.017
Chi V 3 C
0.72743
Chi V 3 P
4.57054
Es Sum D O
11.738
Es Sum T N
0
E Adj Equ
431.052
E Adj Mag
584.267
Hba Count
6
Hbd Count
2
Iac Total
68.5866
Jurs Rasa
0.62276
Jurs Rncg
0.13942
Jurs Rncs
6.72248
Jurs Rpcg
0.20353
Jurs Rpcs
1.91724
Jurs Rpsa
0.37723
Jurs Sasa
570.881
Jurs Tasa
355.527
Jurs Tpsa
215.354
Num Atoms
28
Num Bonds
31
Num Rings
4
Shadow Xy
105.617
Shadow Xz
44.3629
Shadow Yz
37.6937
Shadow Nu
3.6132
Tcm Name2
RI BEN QI YE SHU;LANG DANG ZI
V Adj Equ
312.765
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/1515.mol2
Reference
900, 2096
Chi V 3 Ch
0
Dipole Mag
11.3471
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
19.692
Es Sum Ss O
27.952
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.9113
Kappa 2 Am
7.53211
Kappa 3 Am
3.30759
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.358
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.482
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.903
Es Sum Dss C
-0.532
Es Sum S Ch3
2.914
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-60.2946
Jurs Dpsa 3
89.8327
Jurs Fnsa 1
0.5528
Jurs Fnsa 2
-1.56027
Jurs Fnsa 3
-0.12702
Jurs Fpsa 1
0.44719
Jurs Fpsa 2
0.63834
Jurs Fpsa 3
0.03034
Jurs Pnsa 1
315.588
Jurs Pnsa 2
-890.724
Jurs Pnsa 3
-72.5082
Jurs Ppsa 1
255.293
Jurs Ppsa 3
17.3244
Jurs Wnsa 1
180.163
Jurs Wnsa 2
-508.497
Jurs Wnsa 3
-41.3936
Jurs Wpsa 1
145.742
Jurs Wpsa 3
9.89019
Num Pi Bonds
0
Tcm Name En
Japanese Buckeye;Black Henbane Seed
Admet Psa 2 D
103.582
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
2
Es Count Ss O
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.341
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.504
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
2
Admet Alog P98
2.512
Admet Ext Ppb
-6.94609
Drug Likeness
0.658
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
2
Es Count Dss C
1
Es Count S Ch3
2
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
8
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
22
Organic Count
28
Rad Of Gyration
3.73936
Shadow Xyfrac
0.59326
Shadow Xzfrac
0.74774
Shadow Yzfrac
0.76502
Strain Energy
44.28
Es Count Ss Ch2
1
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
386.1
Molecular Sasa
572.627
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.6412
Shadow Ylength
12.1592
Shadow Zlength
4.05215
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(C=C4C=CC(=O)OC4=C3O2)OC)CO)OCOC1=C(C=CC(=C1)[C@H]2[C@@H](OC3=C(C=C4C=CC(=O)OC4=C3O2)OC)CO)O
Molecular Savol
507.811
Molecule Weight
386.38
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.67019
Admet Solubility
-4.028
Canonical Smiles
COC1=C(C=CC(=C1)C2C(OC3=C(C=C4C=CC(=O)OC4=C3O2)OC)CO)O
Herb Alias Names
9H-Pyrano(2,3-f)-1,4-benzodioxin-9-one, 2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-, trans-(+-)-(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-oneSCHEMBL675410FS-8126
Minimized Energy
7.23
Molecular Weight
386.100
Molecular Volume
292.23
Molecular Weight
386.38386.4 g/mol
Molecule Formula
C20H18O8
Num Macro Chains
0
Molecular Formula
C20H18O8
Molecular Formula
C20H18O8
Molecular Formula
C20H18O8
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
28
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
144.647
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.091
Admet Ext Hepatotoxic
-6.92152
Admet Unknown Alog P98
0
Molecular Surface Area
363.58
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
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
103.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.252
Admet Ext Ppb Applicability#Md
14.8243
Fda Maximum Daily Dose (Fdamdd)
0.312
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
16.9944
Admet Ext Ppb Applicability#Mdpvalue
0.000002
Molecular Fractional Polar Surface Area
0.285
Admet Ext Hepatotoxic Applicability#Md
11.719
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000493
Quantitative Estimate Of Drug Likeness（Qed）
0.658