ITCMDBv1
IngredientID 14872

Cleomiscosin c

C21H20O9

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Herb: 7Ingredient: 1Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14872
Core Entity Id
19695
Source Entity Count
1
Preferred Name
Cleomiscosin c
Name En
Pubchem Id
11464176
Smiles Canonical
COC1=CC(=CC(=C1O)OC)C2C(OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO
Molecular Formula
C21H20O9
Molecular Weight
416.3820
Inchikey
GZXPCBAETDEQAX-CRAIPNDOSA-N
Inchi
InChI=1S/C21H20O9/c1-25-12-7-11(8-13(26-2)17(12)24)18-15(9-22)28-21-19-10(4-5-16(23)29-19)6-14(27-3)20(21)30-18/h4-8,15,18,22,24H,9H2,1-3H3/t15-,18-/m1/s1
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H](OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO
Cas Id
Ob Score
Mol Logp
2.3978
Num H Donors
2
Num H Acceptors
9
Num Rotatable Bonds
5
Drug Likeness
0.6050
Polar Surface Area
112.9100
Molecular Volume
325.1600
Alogp
2.4950

Names

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

Name
Cleomiscosin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cleomiscosin C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cleomiscosin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cleomiscosin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cleomiscosin c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3R)-3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-2-(HYDROXYMETHYL)-5-METHOXY-2H,3H-[1,4]DIOXINO[2,3-H]CHROMEN-9-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
84575-10-0
Role
alias
Source
HERB_v2
Preferred
No
Name
84575-10-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
84575-10-0
Role
alias
Source
TCMBank
Preferred
No
Name
9H-Pyrano[2,3-f]-1,4-benzodioxin-9-one,2,3- dihydro-3-(4-hydroxy-3,5-dimethoxyphenyl)- 2-(hydroxymethyl)-5-methoxy-,(2R,3R)-rel-
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032948612
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948612
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032948612
Role
alias
Source
TCMBank
Preferred
No
Name
Aquillochin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aquillochin
Role
alias
Source
HERB_v2
Preferred
No
Name
BG01704417
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL465491
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL465491
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL465491
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cleomiscosin C
Role
alias
Source
TCMBank
Preferred
No
Name
FS-9090
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9090
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3596
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3596
Role
alias
Source
HERB_v2
Preferred
No
Name
MolPort-035-706-073
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL4545353
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4545353
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL4545353
Role
alias
Source
itcmdb_public
Preferred
No
Name
W1851
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC13400299
Role
alias
Source
TCMBank
Preferred
No
Name
车桑仔叶;毛果槭;沉香;阿富汗杜鹃花;台湾芙蓉;木槿花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHE SANG ZI YE;MAO GUO QI;CHEN XIANG;A FU HAN DU JUAN HUA;TAI WAN FU RONG;MU JIN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Clammy Hopseedbush Leaf;Nikoo Maple;Eaglewood;H.Collett’s Rhododendron;Shrubalthea Flower;Shrubalthea Flower
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2R,3R)-3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-2-(HYDROXYMETHYL)-5-METHOXY-2H,3H-[1,4]DIOXINO[2,3-H]CHROMEN-9-ONE(2R,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one84575-10-09H-Pyrano[2,3-f]-1,4-benzodioxin-9-one,2,3- dihydro-3-(4-hydroxy-3,5-dimethoxyphenyl)- 2-(hydroxymethyl)-5-methoxy-,(2R,3R)-rel-AKOS032948612AquillochinBG01704417CHEMBL465491FS-9090HY-N3596MolPort-035-706-073SCHEMBL4545353W1851ZINC13400299车桑仔叶;毛果槭;沉香;阿富汗杜鹃花;台湾芙蓉;木槿花CHE SANG ZI YE;MAO GUO QI;CHEN XIANG;A FU HAN DU JUAN HUA;TAI WAN FU RONG;MU JIN HUAClammy Hopseedbush Leaf;Nikoo Maple;Eaglewood;H.Collett’s Rhododendron;Shrubalthea Flower;Shrubalthea Flower

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN021104
Npass
NPC205727
Tcmid
3831
Sym Map
SMIT14715
Tcm Id
5577
Pub Chem
114641761428206424970879
Tcmbank
TCMBANKIN010395TCMBANKIN052756
Etcm Ingredient
Cleomiscosin C
Itcmdb Generated
ITX-INGREDIENT-D87782B9E002ITX-INGREDIENT-7DC74997420D

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.8729
Jx
1.73914
Jy
1.86681
Bic
0.72288
Cic
1.03398
Phi
5.78028
Sic
0.78927
Log D
2.457
Sc 0
30
Sc 1
33
Sc 2
48
Type
Other ingredients
Alog P
2.495
Chi 0
21.4135
Chi 1
14.4983
Chi 2
12.8047
In Ch I
InChI=1S/C21H20O9/c1-25-12-7-11(8-13(26-2)17(12)24)18-15(9-22)28-21-19-10(4-5-16(23)29-19)6-14(27-3)20(21)30-18/h4-8,15,18,22,24H,9H2,1-3H3/t15-,18-/m1/s1
Mol Wt
416.3820000000002
Pmi X
277.976
Energy
53.45
Sc 3 C
12
Sc 3 P
69
Smiles
COC1=CC(=CC(=C1O)OC)C2C(OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO
Zagreb
162
Chi 3 C
2.02545
Chi 3 P
11.7471
Chi V 0
16.5007
Chi V 1
9.04197
Chi V 2
6.56121
Kappa 1
23.168
Kappa 2
9.86805
Kappa 3
4.44612
Mol Log P
2.3978
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
103.91
Chi 3 Ch
0
Dipole X
7.75037
Dipole Y
8.05607
Dipole Z
0.9712
Iac Mean
1.49972
In Ch Ikey
GZXPCBAETDEQAX-CRAIPNDOSA-N
Is Chiral
0
Suppress
0
Tcm Name
车桑仔叶;毛果槭;沉香;阿富汗杜鹃花;台湾芙蓉;木槿花
Chi V 3 C
0.7777
Chi V 3 P
4.8689
Es Sum D O
11.738
Es Sum T N
0
E Adj Equ
468.574
E Adj Mag
632.156
Hba Count
7
Hbd Count
2
Iac Total
74.9862
Jurs Rasa
0.63285
Jurs Rncg
0.12675
Jurs Rncs
6.08461
Jurs Rpcg
0.18033
Jurs Rpcs
1.78578
Jurs Rpsa
0.36714
Jurs Sasa
599.561
Jurs Tasa
379.438
Jurs Tpsa
220.123
Num Atoms
30
Num Bonds
33
Num Rings
4
Shadow Xy
113.832
Shadow Xz
49.0014
Shadow Yz
36.1056
Shadow Nu
3.9031
Tcm Name2
CHE SANG ZI YE;MAO GUO QI;CHEN XIANG;A FU HAN DU JUAN HUA;TAI WAN FU RONG;MU JIN HUA
V Adj Equ
340.417
V Adj Mag
398.93
Mol2 Path
/TCM_database/2003_3d_all/1516.mol2
Reference
660, 900, 2529, 2544, 3088, 4304
Chi V 3 Ch
0
Dipole Mag
11.221
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
20.154
Es Sum Ss O
33.336
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.7887
Kappa 2 Am
8.34148
Kappa 3 Am
3.61213
Num Hdonors
2
Num Chains
7
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
4.786
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.238
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.877
Es Sum Dss C
-0.548
Es Sum S Ch3
4.294
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
21.1613
Jurs Dpsa 3
92.7195
Jurs Fnsa 1
0.48235
Jurs Fnsa 2
-1.49745
Jurs Fnsa 3
-0.12073
Jurs Fpsa 1
0.51764
Jurs Fpsa 2
0.83399
Jurs Fpsa 3
0.03392
Jurs Pnsa 1
289.2
Jurs Pnsa 2
-897.807
Jurs Pnsa 3
-72.3801
Jurs Ppsa 1
310.361
Jurs Ppsa 3
20.3394
Jurs Wnsa 1
173.393
Jurs Wnsa 2
-538.29
Jurs Wnsa 3
-43.3963
Jurs Wpsa 1
186.08
Jurs Wpsa 3
12.1947
Num Pi Bonds
0
Tcm Name En
Clammy Hopseedbush Leaf;Nikoo Maple;Eaglewood;H.Collett’s Rhododendron;Shrubalthea Flower;Shrubalthea Flower
Admet Psa 2 D
112.512
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
6
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.398
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.649
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
2
Admet Alog P98
2.495
Admet Ext Ppb
-1.89523
Drug Likeness
0.605
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
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
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
9
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
22
Organic Count
30
Rad Of Gyration
4.23295
Shadow Xyfrac
0.61673
Shadow Xzfrac
0.7619
Shadow Yzfrac
0.76351
Strain Energy
43.58
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
416.111
Molecular Sasa
608.812
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.8438
Shadow Ylength
11.6495
Shadow Zlength
4.05927
Admet Bbb Level
4
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H](OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO
Molecular Savol
538.629
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.00209
Admet Solubility
-4.097
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C2C(OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO
Herb Alias Names
84575-10-0(2R,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-oneAquillochin(2R,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano(3,2-h)(1,4)benzodioxin-9-oneCHEMBL465491SCHEMBL4545353HY-N3596AKOS032948612FS-9090
Minimized Energy
9.87
Molecular Weight
416.110
Molecular Volume
325.16
Molecular Weight
416.4 g/mol
Molecule Formula
C21H20O9
Num Macro Chains
0
Molecular Formula
C21H20O9
Molecular Formula
C21H20O9
Molecular Formula
C21H20O9
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
150.678
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-3.07
Admet Ext Hepatotoxic
-1.73301
Admet Unknown Alog P98
0
Molecular Surface Area
398.94
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
1
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
112.91
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.247
Admet Ext Ppb Applicability#Md
14.9725
Fda Maximum Daily Dose (Fdamdd)
0.289
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.9989
Admet Ext Ppb Applicability#Mdpvalue
0.000001
Molecular Fractional Polar Surface Area
0.283
Admet Ext Hepatotoxic Applicability#Md
11.3749
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001759
Quantitative Estimate Of Drug Likeness（Qed）
0.605