ITCMDBv1
IngredientID 9622

Acuminatin

C21H24O4

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Herb: 6Ingredient: 1Target: 14Links: 20
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9622
Core Entity Id
13863
Source Entity Count
1
Preferred Name
Acuminatin
Name En
Pubchem Id
21722968
Smiles Canonical
CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)OC)OC
Molecular Formula
C21H24O4
Molecular Weight
340.4190
Inchikey
ITFKWUHXYCXXFF-XSOBDOKWSA-N
Inchi
InChI=1S/C21H24O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h6,8-13,20H,1,7H2,2-5H3/t13-,20-/m0/s1
Isomeric Smiles
C/C=C/C1=CC2=C(C(=C1)OC)O[C@H]([C@@H]2C)C3=CC(=C(C=C3)OC)OC
Cas Id
41744-39-2
Ob Score
23.2466
Mol Logp
4.6781
Num H Donors
0
Num H Acceptors
4
Num Rotatable Bonds
5
Drug Likeness
0.7160
Polar Surface Area
36.9200
Molecular Volume
285.7100
Alogp
4.7780

Names

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

Name
(+)-Acuminatin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R,3R)-2-(3,4-Dimethoxyphenyl)-7-Methoxy-3-Methyl-5-[(E)-Prop-1-Enyl]-2,3-Dihydrobenzofuran
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2S,3S)-5-Allyl-2-(3,4-Dimethoxyphenyl)-7-Methoxy-3-Methyl-2,3-Dihydrobenzofuran
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-Acuminatin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Acuminatin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-Acuminatin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R,3R)-2-(3,4-Dimethoxyphenyl)-7-Methoxy-3-Methyl-5-[(E)-Prop-1-Enyl]-2,3-Dihydrobenzofuran
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S,3S)-5-Allyl-2-(3,4-Dimethoxyphenyl)-7-Methoxy-3-Methyl-2,3-Dihydrobenzofuran
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S,3S)-5-allyl-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydrobenzofuran
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3S)-5-allyl-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydrobenzofuran
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2r,3r)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-[(e)-prop-1-enyl]-2,3-dihydrobenzofuran
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2r,3r)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-[(e)-prop-1-enyl]-2,3-dihydrobenzofuran
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s,3s)-5-allyl-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydrobenzofuran
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s,3s)-5-allyl-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydrobenzofuran
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acuminatin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acuminatin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
海风藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
辛夷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAI FENG TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Flos Magnoliae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Kadsura Pepper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Acuminatin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R)-2-(3,4-DIMETHOXYPHENYL)-2,3-DIHYDRO-7-METHOXY-3-METHYL-5-(1E)-1-PROPEN-1-YLBENZOFURAN
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R)-2-(3,4-DIMETHOXYPHENYL)-2,3-DIHYDRO-7-METHOXY-3-METHYL-5-(1E)-1-PROPEN-1-YLBENZOFURAN
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran
Role
alias
Source
TCMBank
Preferred
No
Name
41744-39-2
Role
alias
Source
HERB_v2
Preferred
No
Name
41744-39-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acuminatin
Role
alias
Source
HERB_v2
Preferred
No
Name
BENZOFURAN, 2-(3,4-DIMETHOXYPHENYL)-2,3-DIHYDRO-7-METHOXY-3-METHYL-5-(1E)-1-PROPEN-1-YL-, (2R,3R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
BENZOFURAN, 2-(3,4-DIMETHOXYPHENYL)-2,3-DIHYDRO-7-METHOXY-3-METHYL-5-(1E)-1-PROPEN-1-YL-, (2R,3R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132649
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:132649
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL571195
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL571195
Role
alias
Source
HERB_v2
Preferred
No
Name
JA2WFP75V2
Role
alias
Source
HERB_v2
Preferred
No
Name
JA2WFP75V2
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-JA2WFP75V2
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-JA2WFP75V2
Role
alias
Source
HERB_v2
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-Acuminatin(2R,3R)-2-(3,4-Dimethoxyphenyl)-7-Methoxy-3-Methyl-5-[(E)-Prop-1-Enyl]-2,3-Dihydrobenzofuran(2S,3S)-5-Allyl-2-(3,4-Dimethoxyphenyl)-7-Methoxy-3-Methyl-2,3-Dihydrobenzofuran海风藤辛夷HAI FENG TENGFlos MagnoliaeKadsura Pepper(2R,3R)-2-(3,4-DIMETHOXYPHENYL)-2,3-DIHYDRO-7-METHOXY-3-METHYL-5-(1E)-1-PROPEN-1-YLBENZOFURAN(2R,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran41744-39-2BENZOFURAN, 2-(3,4-DIMETHOXYPHENYL)-2,3-DIHYDRO-7-METHOXY-3-METHYL-5-(1E)-1-PROPEN-1-YL-, (2R,3R)-CHEBI:132649CHEMBL571195JA2WFP75V2UNII-JA2WFP75V21.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing

Cross References

Trusted external identifiers retained for this final record.

Cas
41744-39-2
Herb
HBIN006395HBIN006723HBIN014648HBIN014649
Npass
NPC135988NPC98745
Tcmid
591592
Tcmsp
MOL000325MOL012115
Sym Map
SMIT02949SMIT12915SMIT14177
Pub Chem
217229686441048
Tcmbank
TCMBANKIN024195TCMBANKIN048405TCMBANKIN049988TCMBANKIN059446
Etcm Ingredient
(+)-Acuminatin(2S,3S)-5-allyl-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydrobenzofuran
Itcmdb Generated
ITX-INGREDIENT-4B8AADD74759ITX-INGREDIENT-5651200D83E8ITX-INGREDIENT-B3C39A3F54B8ITX-INGREDIENT-E18378F69740

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.72307
Jx
1.93037
Jy
2.0175
Bic
0.73181
Cic
0.92078
Phi
5.34836
Sic
0.80172
Log D
4.778
Sc 0
25
Sc 1
27
Sc 2
38
Type
Other ingredients
Alog P
4.778
Chi 0
17.9743
Chi 1
12.1213
Chi 2
10.2906
In Ch I
InChI=1S/C21H24O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h6,8-13,20H,1,7H2,2-5H3/t13-,20-/m0/s1InChI=1S/C21H24O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h6-13,20H,1-5H3/b7-6+/t13-,20-/m1/s1
Mol Wt
340.419
Pmi X
161.045
Cas Id
41744-39-2
Energy
63.15
Sc 3 C
9
Sc 3 P
54
Smiles
CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)OC)OCc1([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c([C@]2([H])[C@@]([H])(C([H])([H])[H])c(c([H])c(C([H])([H])C([H])=C([H])[H])c([H])c3OC([H])([H])[H])c3O2)c1[H]
Zagreb
130
37 Flag
37
Chi 3 C
1.47148
Chi 3 P
9.34801
Chi V 0
15.166
Chi V 1
8.32776
Chi V 2
6.15077
C Count
21
Kappa 1
19.7531
Kappa 2
8.79224
Kappa 3
3.98353
Mol Log P
4.6781000000000044.982700000000005
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
98.261
Chi 3 Ch
0
Dipole X
-1.68984
Dipole Y
-1.77796
Dipole Z
-0.30691
Iac Mean
1.32332
In Ch Ikey
ITFKWUHXYCXXFF-XSOBDOKWSA-NNOCFZVAZFGCLEH-RBZFPXEDSA-N
Is Chiral
0
Ob Score
23.2466298223.2466323.24724.19190124.1919011924.192
Suppress
0
Tcm Name
海风藤辛夷
Admet Bbb
0.758
Chi V 3 C
0.75992
Chi V 3 P
4.66895
Es Sum D O
0
Es Sum T N
0
E Adj Equ
351.62
E Adj Mag
474.842
Hba Count
4
Hbd Count
0
Iac Total
64.843
Jurs Rasa
0.88832
Jurs Rncg
0.18449
Jurs Rncs
1.81865
Jurs Rpcg
0.16535
Jurs Rpcs
0.95852
Jurs Rpsa
0.11167
Jurs Sasa
566.074
Jurs Tasa
502.858
Jurs Tpsa
63.2162
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
101.453
Shadow Xz
54.2356
Shadow Yz
32.1279
Shadow Nu
4.18103
Tcm Name2
HAI FENG TENG
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/辛夷/structure/acuminatin.mol2/TCM_database/2007_3d_all/00592.mol2
Reference
1521, 25374439
Chi V 3 Ch
0
Dipole Mag
2.47201
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
0
Es Sum Ss O
22.595
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.8306
Kappa 2 Am
7.49886
Kappa 3 Am
3.2614
Num Hdonors
0
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
10.108
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
6.386
Es Sum Aas N
0
Es Sum D Ch2
3.824
Es Sum Dds N
0
Es Sum Ds Ch
1.896
Es Sum Dss C
0
Es Sum S Ch3
7.114
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-101.377
Jurs Dpsa 3
48.6973
Jurs Fnsa 1
0.58954
Jurs Fnsa 2
-1.10736
Jurs Fnsa 3
-0.06533
Jurs Fpsa 1
0.41045
Jurs Fpsa 2
0.2721
Jurs Fpsa 3
0.02069
Jurs Pnsa 1
333.726
Jurs Pnsa 2
-626.843
Jurs Pnsa 3
-36.9798
Jurs Ppsa 1
232.348
Jurs Ppsa 3
11.7175
Jurs Wnsa 1
188.913
Jurs Wnsa 2
-354.84
Jurs Wnsa 3
-20.9333
Jurs Wpsa 1
131.526
Jurs Wpsa 3
6.63296
Num Pi Bonds
0
Tcm Name En
Flos MagnoliaeKadsura Pepper
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
35.72
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
0
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.802
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.105
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
4.778
Admet Ext Ppb
1.48706
Drug Likeness
0.7160.769
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
1
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
0
Es Count S Ch3
4
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
4
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
16
Organic Count
25
Rad Of Gyration
3.41805
Shadow Xyfrac
0.57967
Shadow Xzfrac
0.75862
Shadow Yzfrac
0.7675
Strain Energy
40.31
Es Count Ss Ch2
1
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
340.167
Molecular Sasa
568.706
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.2891
Shadow Ylength
10.1231
Shadow Zlength
4.13512
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
0
Isomeric Smiles
C/C=C/C1=CC2=C(C(=C1)OC)O[C@H]([C@@H]2C)C3=CC(=C(C=C3)OC)OCC[C@@H]1[C@H](OC2=C1C=C(C=C2OC)CC=C)C3=CC(=C(C=C3)OC)OC
Molecular Savol
496.814
Molecule Weight
340.45
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
2.70912
Admet Solubility
-5.701
Canonical Smiles
CC1C(OC2=C1C=C(C=C2OC)CC=C)C3=CC(=C(C=C3)OC)OCCC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)OC)OC
Herb Alias Names
Acuminatin41744-39-2(+)-AcuminatinUNII-JA2WFP75V2JA2WFP75V2(2R,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuranCHEMBL571195CHEBI:132649BENZOFURAN, 2-(3,4-DIMETHOXYPHENYL)-2,3-DIHYDRO-7-METHOXY-3-METHYL-5-(1E)-1-PROPEN-1-YL-, (2R,3R)-(2R,3R)-2-(3,4-DIMETHOXYPHENYL)-2,3-DIHYDRO-7-METHOXY-3-METHYL-5-(1E)-1-PROPEN-1-YLBENZOFURAN
Minimized Energy
22.84
Molecular Weight
340.170
Molecular Volume
285.71
Molecular Weight
340.4 g/mol340.41340.413
Molecule Formula
C21H24O4
Num Macro Chains
0
Molecular Formula
C21H24O4
Molecular Formula
C21H24O4
Molecular Formula
C21H24O4
Num Rotatable Bonds
56
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
40.7742
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-5.793
Admet Ext Hepatotoxic
-5.11251
Admet Unknown Alog P98
0
Molecular Surface Area
367.49
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
36.92
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.071
Admet Ext Ppb Applicability#Md
8.15931
Fda Maximum Daily Dose (Fdamdd)
0.7310.768
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.4439
Admet Ext Ppb Applicability#Mdpvalue
0.999964
Molecular Fractional Polar Surface Area
0.1
Admet Ext Hepatotoxic Applicability#Md
9.58128
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.009388
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.202206
Quantitative Estimate Of Drug Likeness（Qed）
0.7160.769