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Herb: 3Ingredient: 1Target: 1Links: 5
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2836
- Core Entity Id
- 6341
- Source Entity Count
- 1
- Preferred Name
- (2s)-5-methoxy-6-methyl-flavan-7-ol
- Name En
- Pubchem Id
- 10333337
- Smiles Canonical
- CC1=C(C2=C(C=C1O)OC(CC2)C3=CC=CC=C3)OC
- Molecular Formula
- C17H18O3
- Molecular Weight
- 270.3280
- Inchikey
- PZRKAAPKQGONFG-HNNXBMFYSA-N
- Inchi
- InChI=1S/C17H18O3/c1-11-14(18)10-16-13(17(11)19-2)8-9-15(20-16)12-6-4-3-5-7-12/h3-7,10,15,18H,8-9H2,1-2H3/t15-/m0/s1
- Isomeric Smiles
- CC1=C(C2=C(C=C1O)O[C@@H](CC2)C3=CC=CC=C3)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.7755
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.9020
- Polar Surface Area
- 38.6900
- Molecular Volume
- 225.0000
- Alogp
- 4.1840
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S)-5-Methoxy-6-Methyl-Flavan-7-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S)-5-Methoxy-6-methylflavan-7-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2s)-5-methoxy-6-methyl-flavan-7-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s)-5-methoxy-6-methyl-flavan-7-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s)-5-methoxy-6-methyl-flavan-7-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2S)-5-Methoxy-6-methylflavan-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-5-Methoxy-6-methylflavan-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-5-methoxy-6-methyl-2-phenyl-3,4-dihydro-2H-chromen-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-5-methoxy-6-methyl-2-phenyl-3,4-dihydro-2H-chromen-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2s)-5-methoxy-6-methylflavan-7-ol
Role
alias
Source
TCMBank
Preferred
No
Name
35290-19-8
Role
alias
Source
HERB_v2
Preferred
No
Name
35290-19-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Hydroxy-5-methoxy-6-methylflavan
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Hydroxy-5-methoxy-6-methylflavan
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:168558
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:168558
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12020257
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12020257
Role
alias
Source
itcmdb_public
Preferred
No
Name
剑叶龙血树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIAN YE LONG XUE SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Swordleaf Dracaena
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-5-Methoxy-6-methylflavan-7-ol(2S)-5-methoxy-6-methyl-2-phenyl-3,4-dihydro-2H-chromen-7-ol35290-19-87-Hydroxy-5-methoxy-6-methylflavanCHEBI:168558LMPK12020257剑叶龙血树JIAN YE LONG XUE SHUSwordleaf Dracaena
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006770
Tcmid
1401523388
Sym Map
SMIT19780
Pub Chem
10333337
Tcmbank
TCMBANKIN005934TCMBANKIN051385
Etcm Ingredient
(2S)-5-Methoxy-6-methylflavan-7-ol
Itcmdb Generated
ITX-INGREDIENT-0652095E753AITX-INGREDIENT-B6C8D451B4AAITX-INGREDIENT-C46E2D27DA6D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.78418
Jx
1.92499
Jy
1.99881
Bic
0.78716
Cic
0.53774
Phi
3.57111
Sic
0.87557
Log D
4.182
Sc 0
20
Sc 1
22
Sc 2
31
Type
Other ingredients
Alog P
4.184
Chi 0
14.1125
Chi 1
9.7027
Chi 2
8.53936
In Ch I
InChI=1S/C17H18O3/c1-11-14(18)10-16-13(17(11)19-2)8-9-15(20-16)12-6-4-3-5-7-12/h3-7,10,15,18H,8-9H2,1-2H3/t15-/m0/s1
Mol Wt
270.328
Pmi X
95.5268
Energy
53.14
Sc 3 C
7
Sc 3 P
43
Smiles
CC1=C(C2=C(C=C1O)OC(CC2)C3=CC=CC=C3)OC
Zagreb
106
Chi 3 C
1.20031
Chi 3 P
7.66707
Chi V 0
11.7194
Chi V 1
6.81431
Chi V 2
5.08648
Kappa 1
14.9174
Kappa 2
6.40582
Kappa 3
2.9789
Mol Log P
3.775520000000004
Sc 3 Ch
0
Version
v2
Alog P Mr
77.912
Chi 3 Ch
0
Dipole X
-2.39629
Dipole Y
-1.1693
Dipole Z
-0.43405
Iac Mean
1.31896
In Ch Ikey
PZRKAAPKQGONFG-HNNXBMFYSA-N
Is Chiral
0
Suppress
0
Tcm Name
剑叶龙血树
Admet Bbb
0.527
Chi V 3 C
0.56745
Chi V 3 P
3.86536
Es Sum D O
0
Es Sum T N
0
E Adj Equ
267.266
E Adj Mag
369.16
Hba Count
2
Hbd Count
1
Iac Total
50.1208
Jurs Rasa
0.8533
Jurs Rncg
0.25079
Jurs Rncs
11.6622
Jurs Rpcg
0.22145
Jurs Rpcs
2.35338
Jurs Rpsa
0.14669
Jurs Sasa
454.294
Jurs Tasa
387.65
Jurs Tpsa
66.6449
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
79.017
Shadow Xz
43.1639
Shadow Yz
28.3927
Shadow Nu
3.36982
Tcm Name2
JIAN YE LONG XUE SHU
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/5438.mol2
Reference
1518
Chi V 3 Ch
0
Dipole Mag
2.70144
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
9.984
Es Sum Ss O
11.481
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.3099
Kappa 2 Am
5.36611
Kappa 3 Am
2.38989
Num Hdonors
1
Num Chains
4
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
11.866
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.672
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
3.489
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-246.582
Jurs Dpsa 3
41.2255
Jurs Fnsa 1
0.77138
Jurs Fnsa 2
-1.10858
Jurs Fnsa 3
-0.07875
Jurs Fpsa 1
0.22861
Jurs Fpsa 2
0.09241
Jurs Fpsa 3
0.012
Jurs Pnsa 1
350.438
Jurs Pnsa 2
-503.617
Jurs Pnsa 3
-35.7733
Jurs Ppsa 1
103.856
Jurs Ppsa 3
5.45221
Jurs Wnsa 1
159.202
Jurs Wnsa 2
-228.791
Jurs Wnsa 3
-16.2516
Jurs Wpsa 1
47.1813
Jurs Wpsa 3
2.47691
Num Pi Bonds
0
Tcm Name En
Swordleaf Dracaena
Admet Psa 2 D
38.675
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.802
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.037
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
4.184
Admet Ext Ppb
4.51796
Drug Likeness
0.902
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
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
3
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
17
Organic Count
20
Rad Of Gyration
2.6218
Shadow Xyfrac
0.59994
Shadow Xzfrac
0.7344
Shadow Yzfrac
0.72644
Strain Energy
40.78
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
270.126
Molecular Sasa
473.532
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.0733
Shadow Ylength
9.35872
Shadow Zlength
4.17626
Admet Bbb Level
1
Isomeric Smiles
CC1=C(C2=C(C=C1O)O[C@@H](CC2)C3=CC=CC=C3)OC
Molecular Savol
415.043
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
3.79898
Admet Solubility
-4.843
Canonical Smiles
CC1=C(C2=C(C=C1O)OC(CC2)C3=CC=CC=C3)OC
Herb Alias Names
7-Hydroxy-5-methoxy-6-methylflavan(2S)-5-methoxy-6-methyl-2-phenyl-3,4-dihydro-2H-chromen-7-olCHEBI:168558LMPK12020257(2S)-5-Methoxy-6-methylflavan-7-ol35290-19-8
Minimized Energy
12.36
Molecular Weight
270.130
Molecular Volume
225
Molecular Weight
270.32 g/mol
Num Macro Chains
0
Molecular Formula
C17H18O3
Molecular Formula
C17H18O3
Molecular Formula
C17H18O3
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
64.2143
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.226
Admet Ext Hepatotoxic
-3.63786
Admet Unknown Alog P98
0
Molecular Surface Area
277.65
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
3
Molecular Polar Surface Area
38.69
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.135
Admet Ext Ppb Applicability#Md
10.9864
Fda Maximum Daily Dose (Fdamdd)
0.630
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.2985
Admet Ext Ppb Applicability#Mdpvalue
0.493849
Molecular Fractional Polar Surface Area
0.139
Admet Ext Hepatotoxic Applicability#Md
11.8493
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000149
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000297
Quantitative Estimate Of Drug Likeness（Qed）
0.902