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Herb: 3Ingredient: 1Target: 12Links: 15
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5077
- Core Entity Id
- 8834
- Source Entity Count
- 1
- Preferred Name
- 3'-o-methyl episappanol
- Name En
- Pubchem Id
- 13846640
- Smiles Canonical
- COC1=C(C=CC(=C1)CC2(COC3=C(C2O)C=CC(=C3)O)O)O
- Molecular Formula
- C17H18O6
- Molecular Weight
- 318.3250
- Inchikey
- JIJQATZAZOPDCS-IAGOWNOFSA-N
- Inchi
- InChI=1S/C17H18O6/c1-22-15-6-10(2-5-13(15)19)8-17(21)9-23-14-7-11(18)3-4-12(14)16(17)20/h2-7,16,18-21H,8-9H2,1H3/t16-,17-/m1/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1)C[C@]2(COC3=C([C@H]2O)C=CC(=C3)O)O)O
- Cas Id
- 111254-22-9
- Ob Score
- Mol Logp
- 1.5060
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6840
- Polar Surface Area
- 99.3800
- Molecular Volume
- 245.2400
- Alogp
- 1.8060
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3'-O-Methyl Episappanol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3'-O-Methyl Episappanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3'-O-Methyl episappanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3'-O-Methyl episappanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3'-o-methyl episappanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3'-o-methyl episappanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
苏木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SU MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sappan Caesalpinia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3'-o-methylepisappanol
Role
alias
Source
TCMBank
Preferred
No
Name
3'-o-methylsappanol
Role
alias
Source
TCMBank
Preferred
No
Name
3-[(4-hydroxy-3-methoxyphenyl)methyl]-2,4-dihydrochromene-3,4,7-triol
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSYDD
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,4S)-3-(4-Hydroxy-3-Methoxy-Benzyl)Chroman-3,4,7-Triol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(3R,4S)-3-(4-hydroxy-3-methoxy-benzyl)chroman-3,4,7-triol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3r,4s)-3-(4-hydroxy-3-methoxy-benzyl)chroman-3,4,7-triol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3R,4S)-3-[(4-hydroxy-3-methoxyphenyl)methyl]chroman-3,4,7-triol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
苏木SU MUSappan Caesalpinia3'-o-methylepisappanol3'-o-methylsappanol3-[(4-hydroxy-3-methoxyphenyl)methyl]-2,4-dihydrochromene-3,4,7-triolAC1NSYDD(3R,4S)-3-(4-Hydroxy-3-Methoxy-Benzyl)Chroman-3,4,7-Triol(3R,4S)-3-[(4-hydroxy-3-methoxyphenyl)methyl]chroman-3,4,7-triol
Cross References
Trusted external identifiers retained for this final record.
Cas
111254-22-9
Herb
HBIN009354HBIN009532
Tcmid
14395
Tcmsp
MOL003502
Sym Map
SMIT20915SMIT05561
Tcm Id
24347243488010
Pub Chem
1384664013846639
Tcmbank
TCMBANKIN051401TCMBANKIN061625TCMBANKIN029532
Etcm Ingredient
3'-O-Methyl episappanol(3R,4S)-3-(4-hydroxy-3-methoxy-benzyl)chroman-3,4,7-triol
Itcmdb Generated
ITX-INGREDIENT-2566E8015E92ITX-INGREDIENT-2BB5F38B2726ITX-INGREDIENT-603D4C595A0DITX-INGREDIENT-2D725F2300C1
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.70813
Jx
1.8232
Jy
1.91315
Bic
0.74848
Cic
0.81542
Phi
4.19955
Sic
0.81973
Log D
1.783
Sc 0
23
Sc 1
25
Sc 2
37
Type
Other ingredients
Alog P
1.806
Chi 0
16.6125
Chi 1
10.9257
Chi 2
10.3523
In Ch I
InChI=1S/C17H18O6/c1-22-15-6-10(2-5-13(15)19)8-17(21)9-23-14-7-11(18)3-4-12(14)16(17)20/h2-7,16,18-21H,8-9H2,1H3/t16-,17-/m1/s1
Mol Wt
318.325
Pmi X
100.245
Cas Id
111254-22-9
Energy
41.08
Sc 3 C
11
Sc 3 P
49
Smiles
COC1=C(C=CC(=C1)CC2(COC3=C(C2O)C=CC(=C3)O)O)Oc1(O[H])c([H])c(OC([H])([H])[C@@](C([H])([H])c2c([H])c([H])c(O[H])c(OC([H])([H])[H])c2[H])(O[H])[C@]3([H])O[H])c3c([H])c1[H]
Zagreb
124
Chi 3 C
2.16717
Chi 3 P
8.88162
Chi V 0
12.561
Chi V 1
7.14826
Chi V 2
5.69989
Kappa 1
17.8112
Kappa 2
7.08692
Kappa 3
3.66513
Mol Log P
1.506
Sc 3 Ch
0
Version
v2
Alog P Mr
82.109
Chi 3 Ch
0
Dipole X
-0.5927
Dipole Y
0.65339
Dipole Z
-0.33176
Iac Mean
1.45376
In Ch Ikey
JIJQATZAZOPDCS-IAGOWNOFSA-N
Is Chiral
0
Suppress
0
Tcm Name
苏木
Admet Bbb
-1.196
Chi V 3 C
0.96138
Chi V 3 P
4.03271
Es Sum D O
0
Es Sum T N
0
E Adj Equ
327.965
E Adj Mag
459.5
Hba Count
2
Hbd Count
3
Iac Total
59.6043
Jurs Rasa
0.58394
Jurs Rncg
0.15953
Jurs Rncs
5.67499
Jurs Rpcg
0.1639
Jurs Rpcs
0
Jurs Rpsa
0.41605
Jurs Sasa
489.303
Jurs Tasa
285.726
Jurs Tpsa
203.578
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
82.1565
Shadow Xz
55.3123
Shadow Yz
31.8624
Shadow Nu
2.80823
Tcm Name2
SU MU
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/5652.mol2
Reference
1302
Chi V 3 Ch
0
Dipole Mag
0.94248
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
40.412
Es Sum Ss O
10.542
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.0717
Kappa 2 Am
6.00991
Kappa 3 Am
3.00337
Num Hdonors
4
Num Chains
6
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
9.083
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.788
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
1.439
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-239.082
Jurs Dpsa 3
87.1029
Jurs Fnsa 1
0.7443
Jurs Fnsa 2
-1.79686
Jurs Fnsa 3
-0.16297
Jurs Fpsa 1
0.25569
Jurs Fpsa 2
0.1911
Jurs Fpsa 3
0.01505
Jurs Pnsa 1
364.193
Jurs Pnsa 2
-879.207
Jurs Pnsa 3
-79.7376
Jurs Ppsa 1
125.111
Jurs Ppsa 3
7.36535
Jurs Wnsa 1
178.201
Jurs Wnsa 2
-430.199
Jurs Wnsa 3
-39.0159
Jurs Wpsa 1
61.217
Jurs Wpsa 3
3.60388
Num Pi Bonds
0
Tcm Name En
Sappan Caesalpinia
Admet Psa 2 D
101.122
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
4
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.002
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.161
Es Sum Sss Nh
0
Es Sum Ssss C
-1.522
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
4
Admet Alog P98
1.806
Admet Ext Ppb
-5.03441
Drug Likeness
0.684
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
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
6
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
17
Organic Count
23
Rad Of Gyration
3.64769
Shadow Xyfrac
0.61815
Shadow Xzfrac
0.61034
Shadow Yzfrac
0.67323
Strain Energy
36.19
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
318.11
Molecular Sasa
496.66
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.9529
Shadow Ylength
8.33115
Shadow Zlength
5.68076
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=CC(=C1)C[C@]2(COC3=C([C@H]2O)C=CC(=C3)O)O)O
Molecular Savol
437.215
Molecule Weight
318.35
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.65604
Admet Solubility
-2.316
Canonical Smiles
COC1=C(C=CC(=C1)CC2(COC3=C(C2O)C=CC(=C3)O)O)O
Minimized Energy
4.89
Molecular Weight
318.110
Molecular Volume
245.24
Molecular Weight
318.32318.321
Num Macro Chains
0
Molecular Formula
C17H18O6
Molecular Formula
C17H18O6
Molecular Formula
C17H18O6
Num Rotatable Bonds
3
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
3
Molecular Polar Sasa
170.719
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.199
Admet Ext Hepatotoxic
-4.47911
Admet Unknown Alog P98
0
Molecular Surface Area
313.95
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
99.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.343
Admet Ext Ppb Applicability#Md
11.4516
Fda Maximum Daily Dose (Fdamdd)
0.960
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.7628
Admet Ext Ppb Applicability#Mdpvalue
0.268223
Molecular Fractional Polar Surface Area
0.316
Admet Ext Hepatotoxic Applicability#Md
10.7111
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4.8e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.014909
Quantitative Estimate Of Drug Likeness（Qed）
0.684