ITCMDBv1
IngredientID 2712

Cedrusin

C19H22O6

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2712
Core Entity Id
6202
Source Entity Count
1
Preferred Name
Cedrusin
Name En
Pubchem Id
11210164
Smiles Canonical
COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)CCCO)O)CO)O
Molecular Formula
C19H22O6
Molecular Weight
346.3790
Inchikey
PKORXOLYTWDULG-KBXCAEBGSA-N
Inchi
InChI=1S/C19H22O6/c1-24-17-9-12(4-5-15(17)22)18-14(10-21)13-7-11(3-2-6-20)8-16(23)19(13)25-18/h4-5,7-9,14,18,20-23H,2-3,6,10H2,1H3/t14-,18+/m0/s1
Isomeric Smiles
COC1=C(C=CC(=C1)[C@@H]2[C@H](C3=C(O2)C(=CC(=C3)CCCO)O)CO)O
Cas Id
75775-36-9
Ob Score
7.7519
Mol Logp
2.2409
Num H Donors
4
Num H Acceptors
6
Num Rotatable Bonds
6
Drug Likeness
0.6400
Polar Surface Area
99.3800
Molecular Volume
278.1700
Alogp
2.2720

Names

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

Name
(-)-cedrusin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S,3R)-2-(4-Hydroxy-3-Methoxy-Phenyl)-5-(3-Hydroxypropyl)-3-Methylol-2,3-Dihydrobenzofuran-7-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S,3R)-2-(4-hydroxy-3-methoxy-phenyl)-5-(3-hydroxypropyl)-3-methylol-2,3-dihydrobenzofuran-7-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S,3R)-2-(4-hydroxy-3-methoxy-phenyl)-5-(3-hydroxypropyl)-3-methylol-2,3-dihydrobenzofuran-7-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s,3r)-2-(4-hydroxy-3-methoxy-phenyl)-5-(3-hydroxypropyl)-3-methylol-2,3-dihydrobenzofuran-7-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s,3r)-2-(4-hydroxy-3-methoxy-phenyl)-5-(3-hydroxypropyl)-3-methylol-2,3-dihydrobenzofuran-7-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cedrusin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cedrusin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cedrusin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
连翘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Forsythia suspense
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R)-2-(4-hydroxy-3-methoxy-phenyl)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-7-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydrobenzofuran-7-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(7S,8R)-Cedrusin
Role
alias
Source
HERB_v2
Preferred
No
Name
(7S,8R)-Cedrusin
Role
alias
Source
itcmdb_public
Preferred
No
Name
57687-37-3
Role
alias
Source
HERB_v2
Preferred
No
Name
57687-37-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
75775-36-9
Role
alias
Source
HERB_v2
Preferred
No
Name
75775-36-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_001168
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_001168
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_001168
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3358859
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3358859
Role
alias
Source
HERB_v2
Preferred
No
Name
Cedrusin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cedrusin
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40973284
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40973284
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N7724
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N7724
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_001133
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001133
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_001133
Role
alias
Source
HERB_v2
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
benzofuranpropanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
檀香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAN XIANG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-cedrusin(2S,3R)-2-(4-Hydroxy-3-Methoxy-Phenyl)-5-(3-Hydroxypropyl)-3-Methylol-2,3-Dihydrobenzofuran-7-Ol连翘Forsythia suspense(2S,3R)-2-(4-hydroxy-3-methoxy-phenyl)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-7-ol(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-7-ol(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydrobenzofuran-7-ol(7S,8R)-Cedrusin57687-37-375775-36-9ACon1_001168CHEMBL3358859DTXSID40973284HY-N7724MEGxp0_0011332.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinalbenzofuranpropanol檀香TAN XIANG5.理气药(22-22)qi-regulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
75775-36-9
Herb
HBIN006624HBIN020016
Npass
NPC220032
Tcmid
56355638
Tcmsp
MOL003287
Sym Map
SMIT05384SMIT15074
Tcm Id
5831
Pub Chem
1121016421722963
Tcmbank
TCMBANKIN015945TCMBANKIN037776TCMBANKIN005245
Etcm Ingredient
(-)-cedrusin(2S,3R)-2-(4-hydroxy-3-methoxy-phenyl)-5-(3-hydroxypropyl)-3-methylol-2,3-dihydrobenzofuran-7-olbenzofuranpropanol
Itcmdb Generated
ITX-INGREDIENT-2CF0E87B5CFDITX-INGREDIENT-73DB33F2C5A4ITX-INGREDIENT-3CE5A4A2A77EITX-INGREDIENT-EB30DDCBB987

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.94346
Jx
1.90732
Jy
1.99193
Bic
0.78175
Cic
0.70039
Phi
5.48353
Sic
0.84917
Log D
2.208
Sc 0
25
Sc 1
27
Sc 2
38
Type
Other ingredients
Alog P
2.272
Chi 0
17.9743
Chi 1
12.0832
Chi 2
10.4751
In Ch I
InChI=1S/C19H22O6/c1-24-17-9-12(4-5-15(17)22)18-14(10-21)13-7-11(3-2-6-20)8-16(23)19(13)25-18/h4-5,7-9,14,18,20-23H,2-3,6,10H2,1H3/t14-,18+/m0/s1
Mol Wt
346.379
Pmi X
186.384
Cas Id
75775-36-9
Energy
66.48
Sc 3 C
9
Sc 3 P
53
Smiles
COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)CCCO)O)CO)O[C@]1([H])(c2c([H])c([H])c(O[H])c(OC([H])([H])[H])c2[H])[C@@]([H])(C([H])([H])O[H])c(c([H])c(C([H])([H])C([H])([H])C([H])([H])O[H])c([H])c3O[H])c3O1
Zagreb
130
37 Flag
37
Chi 3 C
1.55319
Chi 3 P
9.20592
Chi V 0
13.9752
Chi V 1
8.19708
Chi V 2
6.11926
C Count
19
Kappa 1
19.7531
Kappa 2
8.79224
Kappa 3
4.13527
Mol Log P
2.240900000000003
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
92.438
Chi 3 Ch
0
Dipole X
-3.07267
Dipole Y
-2.88244
Dipole Z
-0.23622
Iac Mean
1.41995
In Ch Ikey
PKORXOLYTWDULG-KBXCAEBGSA-N
Is Chiral
0
Ob Score
7.7518977.7518971157.752
Suppress
0
Tcm Name
连翘
Admet Bbb
-1.052
Chi V 3 C
0.72235
Chi V 3 P
4.52015
Es Sum D O
0
Es Sum T N
0
E Adj Equ
351.62
E Adj Mag
474.842
Hba Count
2
Hbd Count
4
Iac Total
66.7378
Jurs Rasa
0.62258
Jurs Rncg
0.15906
Jurs Rncs
8.55578
Jurs Rpcg
0.15724
Jurs Rpcs
0.9115
Jurs Rpsa
0.37741
Jurs Sasa
546.218
Jurs Tasa
340.069
Jurs Tpsa
206.149
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
99.1209
Shadow Xz
50.1806
Shadow Yz
30.7544
Shadow Nu
4.0374
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/连翘/structure/cedrusin.mol2
Chi V 3 Ch
0
Dipole Mag
4.21965
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
38.954
Es Sum Ss O
11.066
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.005
Kappa 2 Am
7.6139
Kappa 3 Am
3.45553
Num Hdonors
4
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.423
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.101
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
1.464
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-205.183
Jurs Dpsa 3
91.9123
Jurs Fnsa 1
0.68782
Jurs Fnsa 2
-1.71365
Jurs Fnsa 3
-0.1504
Jurs Fpsa 1
0.31217
Jurs Fpsa 2
0.2173
Jurs Fpsa 3
0.01787
Jurs Pnsa 1
375.701
Jurs Pnsa 2
-936.022
Jurs Pnsa 3
-82.1497
Jurs Ppsa 1
170.518
Jurs Ppsa 3
9.76264
Jurs Wnsa 1
205.214
Jurs Wnsa 2
-511.272
Jurs Wnsa 3
-44.8716
Jurs Wpsa 1
93.1397
Jurs Wpsa 3
5.33253
Num Pi Bonds
0
Tcm Name En
Forsythia suspense
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
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
1.158
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.836
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
4
Admet Alog P98
2.272
Admet Ext Ppb
-3.41724
Drug Likeness
0.64
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
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
22
Num Ring Bonds
16
Organic Count
25
Rad Of Gyration
3.4759
Shadow Xyfrac
0.59107
Shadow Xzfrac
0.74756
Shadow Yzfrac
0.74042
Strain Energy
40.56
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
346.142
Molecular Sasa
552.873
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.4625
Shadow Ylength
10.1866
Shadow Zlength
4.07749
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=CC(=C1)[C@@H]2[C@H](C3=C(O2)C(=CC(=C3)CCCO)O)CO)O
Molecular Savol
484.199
Molecule Weight
346.41
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.08076
Admet Solubility
-2.494
Canonical Smiles
COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)CCCO)O)CO)O
Herb Alias Names
Cedrusin75775-36-9(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-7-ol(7S,8R)-CedrusinMEGxp0_001133CHEMBL3358859ACon1_001168DTXSID4097328457687-37-3HY-N7724
Minimized Energy
25.92
Molecular Weight
346.140
Molecular Volume
278.17
Molecular Weight
346.37346.374
Num Macro Chains
0
Molecular Formula
C19H22O6
Molecular Formula
C19H22O6
Molecular Formula
C19H22O6
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
170.719
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.018
Admet Ext Hepatotoxic
-6.34847
Admet Unknown Alog P98
0
Molecular Surface Area
345.14
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
0.308
Admet Ext Ppb Applicability#Md
10.1406
Fda Maximum Daily Dose (Fdamdd)
0.5700.749
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.0412
Admet Ext Ppb Applicability#Mdpvalue
0.867739
Molecular Fractional Polar Surface Area
0.287
Admet Ext Hepatotoxic Applicability#Md
10.0467
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2.4e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.08131
Quantitative Estimate Of Drug Likeness（Qed）
0.6400.663