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Herb: 1Ingredient: 1Target: 6Links: 7
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4289
- Core Entity Id
- 7955
- Source Entity Count
- 1
- Preferred Name
- 3'-deoxy-4-o-methylsappanol
- Name En
- Pubchem Id
- 13846680
- Smiles Canonical
- COC1C2=C(C=C(C=C2)O)OCC1(CC3=CC=C(C=C3)O)O
- Molecular Formula
- C17H18O5
- Molecular Weight
- 302.3260
- Inchikey
- NRDMATSOBGRQDO-DLBZAZTESA-N
- Inchi
- InChI=1S/C17H18O5/c1-21-16-14-7-6-13(19)8-15(14)22-10-17(16,20)9-11-2-4-12(18)5-3-11/h2-8,16,18-20H,9-10H2,1H3/t16-,17+/m0/s1
- Isomeric Smiles
- CO[C@H]1C2=C(C=C(C=C2)O)OC[C@@]1(CC3=CC=C(C=C3)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.1515
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8090
- Polar Surface Area
- 79.1500
- Molecular Volume
- 237.3500
- Alogp
- 2.2310
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3'-Deoxy-4-O-Methylsappanol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3'-Deoxy-4-O-Methylsappanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3'-Deoxy-4-O-methylsappanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3'-deoxy-4-o-methylsappanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3'-deoxy-4-o-methylsappanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3'-deoxy-4-o-methylsappanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3R,4S)-3-[(3,4-Dihydroxyphenyl)methyl]-3,4-dihydro-4-methoxy-2H-1-benzopyran-3,7-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,4S)-3-[(3,4-Dihydroxyphenyl)methyl]-3,4-dihydro-4-methoxy-2H-1-benzopyran-3,7-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4S)-3-[(4-hydroxyphenyl)methyl]-4-methoxy-2,4-dihydrochromene-3,7-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4S)-3-[(4-hydroxyphenyl)methyl]-4-methoxy-2,4-dihydrochromene-3,7-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
112408-68-1
Role
alias
Source
HERB_v2
Preferred
No
Name
112408-68-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-3,7-diol, 3-[(3,4-dihydroxyphenyl)methyl]-3,4-dihydro-4-methoxy-, (3R-cis)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-3,7-diol, 3-[(3,4-dihydroxyphenyl)methyl]-3,4-dihydro-4-methoxy-, (3R-cis)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3'-deoxy- 4-O-methylsappanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3'-deoxy- 4-O-methylsappanol
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761087
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761087
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL518739
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL518739
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101131312
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101131312
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7972
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7972
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N9316
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N9316
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3R,4S)-3-[(3,4-Dihydroxyphenyl)methyl]-3,4-dihydro-4-methoxy-2H-1-benzopyran-3,7-diol(3R,4S)-3-[(4-hydroxyphenyl)methyl]-4-methoxy-2,4-dihydrochromene-3,7-diol112408-68-12H-1-Benzopyran-3,7-diol, 3-[(3,4-dihydroxyphenyl)methyl]-3,4-dihydro-4-methoxy-, (3R-cis)-3'-deoxy- 4-O-methylsappanolAKOS040761087CHEMBL518739DTXSID101131312FS-7972HY-N9316
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008427
Npass
NPC222572
Tcmid
5194
Sym Map
SMIT20893
Pub Chem
13846680
Tcmbank
TCMBANKIN040181
Etcm Ingredient
3'-Deoxy-4-O-methylsappanol
Itcmdb Generated
ITX-INGREDIENT-40DB657D52E9ITX-INGREDIENT-BC0D60C84E80
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.35649
Jx
1.85799
Jy
1.94462
Bic
0.68403
Cic
1.10293
Phi
3.98897
Sic
0.75267
Log D
2.205
Sc 0
22
Sc 1
24
Sc 2
35
Type
Other ingredients
Alog P
2.231
Chi 0
15.7423
Chi 1
10.515
Chi 2
9.87962
In Ch I
InChI=1S/C17H18O5/c1-21-16-14-7-6-13(19)8-15(14)22-10-17(16,20)9-11-2-4-12(18)5-3-11/h2-8,16,18-20H,9-10H2,1H3/t16-,17+/m0/s1
Mol Wt
302.326
Pmi X
94.5517
Energy
43.73
Sc 3 C
10
Sc 3 P
46
Smiles
COC1C2=C(C=C(C=C2)O)OCC1(CC3=CC=C(C=C3)O)O
Zagreb
118
37 Flag
37
Chi 3 C
2.00466
Chi 3 P
8.13189
Chi V 0
12.1912
Chi V 1
7.00498
Chi V 2
5.57334
C Count
17
Kappa 1
16.8438
Kappa 2
6.85714
Kappa 3
3.59168
Mol Log P
2.1515
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
80.397
Chi 3 Ch
0
Dipole X
1.86059
Dipole Y
1.72051
Dipole Z
-2.38377
Iac Mean
1.41804
In Ch Ikey
NRDMATSOBGRQDO-DLBZAZTESA-N
Is Chiral
0
Suppress
0
Admet Bbb
-0.735
Chi V 3 C
0.90682
Chi V 3 P
3.92756
Es Sum D O
0
Es Sum T N
0
E Adj Equ
307.432
E Adj Mag
429.05
Hba Count
2
Hbd Count
2
Iac Total
56.722
Jurs Rasa
0.66854
Jurs Rncg
0.18056
Jurs Rncs
5.26233
Jurs Rpcg
0.20121
Jurs Rpcs
0
Jurs Rpsa
0.33145
Jurs Sasa
482.3
Jurs Tasa
322.437
Jurs Tpsa
159.862
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
81.1299
Shadow Xz
55.1986
Shadow Yz
30.106
Shadow Nu
2.93082
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2007_3d_all/05195.mol2
Reference
4494
Chi V 3 Ch
0
Dipole Mag
3.47912
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
29.871
Es Sum Ss O
11.116
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.1479
Kappa 2 Am
5.79338
Kappa 3 Am
2.9306
Num Hdonors
3
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
11.423
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.375
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
1.536
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-231.112
Jurs Dpsa 3
71.9273
Jurs Fnsa 1
0.73959
Jurs Fnsa 2
-1.57271
Jurs Fnsa 3
-0.13501
Jurs Fpsa 1
0.2604
Jurs Fpsa 2
0.15886
Jurs Fpsa 3
0.01413
Jurs Pnsa 1
356.706
Jurs Pnsa 2
-758.513
Jurs Pnsa 3
-65.1106
Jurs Ppsa 1
125.594
Jurs Ppsa 3
6.81669
Jurs Wnsa 1
172.039
Jurs Wnsa 2
-365.83
Jurs Wnsa 3
-31.4028
Jurs Wpsa 1
60.5737
Jurs Wpsa 3
3.28768
Num Pi Bonds
0
Admet Psa 2 D
80.306
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
3
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.383
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.565
Es Sum Sss Nh
0
Es Sum Ssss C
-1.227
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
2.231
Admet Ext Ppb
-3.88228
Drug Likeness
0.809
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
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
1
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
18
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
3.45728
Shadow Xyfrac
0.60406
Shadow Xzfrac
0.63437
Shadow Yzfrac
0.65697
Strain Energy
37.52
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
302.115
Molecular Sasa
487.024
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.9693
Shadow Ylength
8.41022
Shadow Zlength
5.44873
Admet Bbb Level
3
Isomeric Smiles
CO[C@H]1C2=C(C=C(C=C2)O)OC[C@@]1(CC3=CC=C(C=C3)O)O
Molecular Savol
428.083
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.96874
Admet Solubility
-2.668
Canonical Smiles
COC1C2=C(C=C(C=C2)O)OCC1(CC3=CC=C(C=C3)O)O
Herb Alias Names
112408-68-13'-deoxy- 4-O-methylsappanol(3R,4S)-3-[(4-hydroxyphenyl)methyl]-4-methoxy-2,4-dihydrochromene-3,7-diolCHEMBL518739DTXSID1011313122H-1-Benzopyran-3,7-diol, 3-[(3,4-dihydroxyphenyl)methyl]-3,4-dihydro-4-methoxy-, (3R-cis)-(3R,4S)-3-[(3,4-Dihydroxyphenyl)methyl]-3,4-dihydro-4-methoxy-2H-1-benzopyran-3,7-diolHY-N9316AKOS040761087FS-7972
Minimized Energy
6.21
Molecular Weight
302.120
Molecular Volume
237.35
Molecular Weight
302.32 g/mol
Num Macro Chains
0
Molecular Formula
C17H18O5
Molecular Formula
C17H18O5
Molecular Formula
C17H18O5
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
135.217
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.793
Admet Ext Hepatotoxic
-2.8934
Admet Unknown Alog P98
0
Molecular Surface Area
302.69
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
79.15
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.277
Admet Ext Ppb Applicability#Md
11.7342
Fda Maximum Daily Dose (Fdamdd)
0.683
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.1367
Admet Ext Ppb Applicability#Mdpvalue
0.164019
Molecular Fractional Polar Surface Area
0.261
Admet Ext Hepatotoxic Applicability#Md
11.6561
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000627
Quantitative Estimate Of Drug Likeness（Qed）
0.809