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Herb: 11Ingredient: 1Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5087
- Core Entity Id
- 8845
- Source Entity Count
- 1
- Preferred Name
- 3'-o-methyl sappanol
- Name En
- Pubchem Id
- 5319632
- Smiles Canonical
- COc1cc(C[C@@]2(O)COc3cc(O)ccc3[C@@H]2O)ccc1O
- Molecular Formula
- C17H18O6
- Molecular Weight
- 318.3250
- Inchikey
- JIJQATZAZOPDCS-UHFFFAOYSA-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
- Isomeric Smiles
- COC1=C(C=CC(=C1)CC2(COC3=C(C2O)C=CC(=C3)O)O)O
- Cas Id
- 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
- 246.9500
- Alogp
- 1.8060
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3'-O-Methyl Sappanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3'-O-Methyl sappanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3'-O-Methyl sappanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3'-o-methyl sappanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3'-o-methyl sappanol
Role
preferred
Source
HERB_v2
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
Aliases
Additional names normalized into the restored final schema.
苏木SU MUSappan Caesalpinia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009366
Npass
NPC166863
Tcmid
14712
Sym Map
SMIT16707
Tcm Id
8008
Pub Chem
5319632
Tcmbank
TCMBANKIN056641
Etcm Ingredient
3'-O-Methyl sappanol
Itcmdb Generated
ITX-INGREDIENT-0DC7EC01DE46ITX-INGREDIENT-9A74808A20B7
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
Mol Wt
318.325
Pmi X
88.2134
Energy
37.87
Sc 3 C
11
Sc 3 P
49
Smiles
c1(O[H])c([H])c(OC([H])([H])[C@](O[H])(C([H])([H])c2c([H])c(OC([H])([H])[H])c(O[H])c([H])c2[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
v1,v2
Alog P Mr
82.109
Chi 3 Ch
0
Dipole X
-0.77866
Dipole Y
0.52871
Dipole Z
-2.52779
Iac Mean
1.45376
In Ch Ikey
JIJQATZAZOPDCS-UHFFFAOYSA-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
0.59407
Jurs Rncg
0.15953
Jurs Rncs
5.53824
Jurs Rpcg
0.1639
Jurs Rpcs
0
Jurs Rpsa
0.40592
Jurs Sasa
489.902
Jurs Tasa
291.039
Jurs Tpsa
198.863
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
83.9757
Shadow Xz
55.5007
Shadow Yz
28.7036
Shadow Nu
2.89164
Tcm Name2
SU MU
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/5841.mol2
Reference
1302
Chi V 3 Ch
0
Dipole Mag
2.69731
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
-208.283
Jurs Dpsa 3
85.6219
Jurs Fnsa 1
0.71257
Jurs Fnsa 2
-1.72025
Jurs Fnsa 3
-0.15757
Jurs Fpsa 1
0.28742
Jurs Fpsa 2
0.21481
Jurs Fpsa 3
0.0172
Jurs Pnsa 1
349.093
Jurs Pnsa 2
-842.753
Jurs Pnsa 3
-77.1917
Jurs Ppsa 1
140.81
Jurs Ppsa 3
8.4302
Jurs Wnsa 1
171.021
Jurs Wnsa 2
-412.867
Jurs Wnsa 3
-37.8164
Jurs Wpsa 1
68.983
Jurs Wpsa 3
4.12997
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
3.74116
Shadow Xyfrac
0.6782
Shadow Xzfrac
0.63348
Shadow Yzfrac
0.67032
Strain Energy
36.59
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
15.9167
Shadow Ylength
7.77926
Shadow Zlength
5.50439
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=CC(=C1)CC2(COC3=C(C2O)C=CC(=C3)O)O)O
Molecular Savol
437.215
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
1.28
Molecular Weight
318.110
Molecular Volume
246.95
Molecular Weight
318.321
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)
0.956
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
0.000048
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.014909
Quantitative Estimate Of Drug Likeness（Qed）
0.684