ITCMDBv1
IngredientID 8550

7-o-methylisomucronulatol

C18H20O5

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Herb: 2Ingredient: 1Target: 13Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
8550
Core Entity Id
12673
Source Entity Count
1
Preferred Name
7-o-methylisomucronulatol
Name En
Pubchem Id
15689652
Smiles Canonical
COC1=CC2=C(CC(CO2)C3=C(C(=C(C=C3)OC)OC)O)C=C1
Molecular Formula
C18H20O5
Molecular Weight
316.3530
Inchikey
BLHQCBJSTMDZQA-LBPRGKRZSA-N
Inchi
InChI=1S/C18H20O5/c1-20-13-5-4-11-8-12(10-23-16(11)9-13)14-6-7-15(21-2)18(22-3)17(14)19/h4-7,9,12,19H,8,10H2,1-3H3/t12-/m0/s1
Isomeric Smiles
COC1=CC2=C(C[C@@H](CO2)C3=C(C(=C(C=C3)OC)OC)O)C=C1
Cas Id
Ob Score
74.6860
Mol Logp
3.1367
Num H Donors
1
Num H Acceptors
5
Num Rotatable Bonds
4
Drug Likeness
0.9390
Polar Surface Area
57.1500
Molecular Volume
258.9600
Alogp
3.4040

Names

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

Name
7-O-Methyl isomucronulatol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-O-Methylisomucronulatol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7-O-methylisomucronulatol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-o-methylisomucronulatol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-o-methylisomucronulatol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(R)-2,3-Dimethoxy-6-(7-methoxychroman-3-yl)phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-2,3-Dimethoxy-6-(7-methoxychroman-3-yl)phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
137217-83-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
137217-83-5
Role
alias
Source
HERB_v2
Preferred
No
Name
7-o-methylisomucronulatol
Role
alias
Source
TCMBank
Preferred
No
Name
蒙古黄芪
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MENG GU HUANG QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Mongolian Milkvetch
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

7-O-Methyl isomucronulatol(R)-2,3-Dimethoxy-6-(7-methoxychroman-3-yl)phenol137217-83-5蒙古黄芪MENG GU HUANG QIMongolian Milkvetch

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN013410
Npass
NPC125784
Tcmid
14525
Tcmsp
MOL000378
Sym Map
SMIT02992
Tcm Id
7426
Pub Chem
15689652
Tcmbank
TCMBANKIN009992TCMBANKIN056606
Etcm Ingredient
7-O-Methyl isomucronulatol
Itcmdb Generated
ITX-INGREDIENT-67581A9E2185ITX-INGREDIENT-D69B708F1BDF

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.55553
Jx
1.84304
Jy
1.94056
Bic
0.71768
Cic
0.96802
Phi
4.74978
Sic
0.786
Log D
3.404
Sc 0
23
Sc 1
25
Sc 2
35
Type
Other ingredients
Alog P
3.404
Chi 0
16.397
Chi 1
11.1726
Chi 2
9.52136
In Ch I
InChI=1S/C18H20O5/c1-20-13-5-4-11-8-12(10-23-16(11)9-13)14-6-7-15(21-2)18(22-3)17(14)19/h4-7,9,12,19H,8,10H2,1-3H3/t12-/m0/s1
Mol Wt
316.353
Pmi X
89.6099
Energy
39.72
Sc 3 C
8
Sc 3 P
49
Smiles
COC1=CC2=C(CC(CO2)C3=C(C(=C(C=C3)OC)OC)O)C=C1
Zagreb
120
Chi 3 C
1.3354
Chi 3 P
8.76781
Chi V 0
13.4585
Chi V 1
7.41096
Chi V 2
5.42461
Kappa 1
17.8112
Kappa 2
7.92
Kappa 3
3.66513
Mol Log P
3.136700000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
86.081
Chi 3 Ch
0
Dipole X
-2.78655
Dipole Y
-2.25985
Dipole Z
0.15053
Iac Mean
1.40052
In Ch Ikey
BLHQCBJSTMDZQA-LBPRGKRZSA-N
Is Chiral
0
Ob Score
74.68674.6861375274.686138
Suppress
0
Tcm Name
蒙古黄芪
Admet Bbb
0.004
Chi V 3 C
0.62255
Chi V 3 P
4.17109
Es Sum D O
0
Es Sum T N
0
E Adj Equ
316.2
E Adj Mag
429.05
Hba Count
4
Hbd Count
1
Iac Total
60.2225
Jurs Rasa
0.79762
Jurs Rncg
0.18324
Jurs Rncs
5.96865
Jurs Rpcg
0.19014
Jurs Rpcs
1.37777
Jurs Rpsa
0.20237
Jurs Sasa
498.725
Jurs Tasa
397.794
Jurs Tpsa
100.932
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
89.6564
Shadow Xz
49.9276
Shadow Yz
23.0266
Shadow Nu
3.99177
Tcm Name2
MENG GU HUANG QI
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/5725.mol2
Reference
1328
Chi V 3 Ch
0
Dipole Mag
3.59088
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
10.502
Es Sum Ss O
21.547
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.1103
Kappa 2 Am
6.78107
Kappa 3 Am
3.01745
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
9.466
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.468
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
4.694
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
12.3441
Jurs Dpsa 3
53.0419
Jurs Fnsa 1
0.48762
Jurs Fnsa 2
-0.95225
Jurs Fnsa 3
-0.08013
Jurs Fpsa 1
0.51237
Jurs Fpsa 2
0.36426
Jurs Fpsa 3
0.02622
Jurs Pnsa 1
243.191
Jurs Pnsa 2
-474.907
Jurs Pnsa 3
-39.9625
Jurs Ppsa 1
255.535
Jurs Ppsa 3
13.0795
Jurs Wnsa 1
121.285
Jurs Wnsa 2
-236.848
Jurs Wnsa 3
-19.9303
Jurs Wpsa 1
127.442
Jurs Wpsa 3
6.52306
Num Pi Bonds
0
Tcm Name En
Mongolian Milkvetch
Admet Psa 2 D
56.535
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.269
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.051
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
3.404
Admet Ext Ppb
3.98449
Drug Likeness
0.939
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
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
5
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
17
Organic Count
23
Rad Of Gyration
3.61656
Shadow Xyfrac
0.72849
Shadow Xzfrac
0.74506
Shadow Yzfrac
0.74686
Strain Energy
32.6
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
316.131
Molecular Sasa
526.407
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.3552
Shadow Ylength
7.52482
Shadow Zlength
4.09722
Admet Bbb Level
1
Isomeric Smiles
COC1=CC2=C(C[C@@H](CO2)C3=C(C(=C(C=C3)OC)OC)O)C=C1
Molecular Savol
460.767
Molecule Weight
316.38
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.155933
Admet Solubility
-4.225
Canonical Smiles
COC1=CC2=C(CC(CO2)C3=C(C(=C(C=C3)OC)OC)O)C=C1
Herb Alias Names
(R)-2,3-Dimethoxy-6-(7-methoxychroman-3-yl)phenol137217-83-5
Minimized Energy
7.12
Molecular Weight
316.130
Molecular Volume
258.96
Molecular Weight
316.3 g/mol
Num Macro Chains
0
Molecular Formula
C18H20O5
Molecular Formula
C18H20O5
Molecular Formula
C18H20O5
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
76.2757
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.832
Admet Ext Hepatotoxic
-0.005801
Admet Unknown Alog P98
0
Molecular Surface Area
327.77
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
5
Molecular Polar Surface Area
57.15
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.144
Admet Ext Ppb Applicability#Md
11.2225
Fda Maximum Daily Dose (Fdamdd)
0.948
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.50891
Admet Ext Ppb Applicability#Mdpvalue
0.373349
Molecular Fractional Polar Surface Area
0.174
Admet Ext Hepatotoxic Applicability#Md
10.2702
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.225337
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.048375
Quantitative Estimate Of Drug Likeness（Qed）
0.939