ITCMDBv1
IngredientID 5521

4-[(2r,3s)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol

C20H24O4

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Herb: 5Ingredient: 1Target: 14Links: 19
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5521
Core Entity Id
9328
Source Entity Count
1
Preferred Name
4-[(2r,3s)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol
Name En
Pubchem Id
10381847
Smiles Canonical
CC(CC1=CC2=C(C=C1)OCO2)C(C)CC3=CC(=C(C=C3)O)OC
Molecular Formula
C20H24O4
Molecular Weight
328.4080
Inchikey
QDDILOVMGWUNGD-KGLIPLIRSA-N
Inchi
InChI=1S/C20H24O4/c1-13(8-15-4-6-17(21)19(10-15)22-3)14(2)9-16-5-7-18-20(11-16)24-12-23-18/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3/t13-,14+/m1/s1
Isomeric Smiles
C[C@@H](CC1=CC2=C(C=C1)OCO2)[C@H](C)CC3=CC(=C(C=C3)O)OC
Cas Id
114127-24-1
Ob Score
23.6075
Mol Logp
4.1869
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
6
Drug Likeness
0.8640
Polar Surface Area
47.9200
Molecular Volume
278.5100
Alogp
5.1860

Names

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

Name
4-[(2R,3S)-4-(1,3-Benzodioxol-5-Yl)-2,3-Dimethylbutyl]-2-Methoxyphenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-[(2r,3s)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-[(2r,3s)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-Macelignan
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Macelignan
Role
alias
Source
itcmdb_public
Preferred
No
Name
114127-24-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
114127-24-1
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethyl-butyl]-2-methoxy-phenol
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS037514549
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS037514549
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0649305
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0649305
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-52994
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-52994
Role
alias
Source
itcmdb_public
Preferred
No
Name
G88994
Role
alias
Source
HERB_v2
Preferred
No
Name
G88994
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N11536
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N11536
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL13772405
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL13772405
Role
alias
Source
HERB_v2
Preferred
No
Name
erythro-Austrobailignan-6
Role
alias
Source
HERB_v2
Preferred
No
Name
erythro-Austrobailignan-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
macelignan
Role
preferred
Source
TCMBank
Preferred
Yes
Name
肉豆蔻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Myristica fragrans
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
14.收涩药(17-17)
Role
level1_name
Source
TCMBank
Preferred
No
Name
astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.歛肺涩肠(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
lung-intestine astringent medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
(+)-Anwulignan
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-anwulignan
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
华中五味子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUA ZHONG WU WEI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Orange Magnoliavine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(8R,8'S)-7-(3,4-methylenedioxyphenyl)-7'-(4-hydroxy-3-methoxyphenyl)-8,8'-dimethylbutane
Role
alias
Source
itcmdb_public
Preferred
No
Name
107534-93-0
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
ANWULIGAN
Role
alias
Source
HERB_v2
Preferred
No
Name
Anwulignan
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000728494
Role
alias
Source
TCMBank
Preferred
No
Name
Macelignan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, 4-((2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl)-2-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR000445701
Role
alias
Source
TCMBank
Preferred
No
Name
austrobailignan 6
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-Macelignan114127-24-14-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethyl-butyl]-2-methoxy-phenolAKOS037514549CS-0649305DA-52994G88994HY-N11536SCHEMBL13772405erythro-Austrobailignan-6macelignan肉豆蔻Myristica fragrans14.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)lung-intestine astringent medicinal(+)-Anwulignan华中五味子HUA ZHONG WU WEI ZIOrange Magnoliavine(8R,8'S)-7-(3,4-methylenedioxyphenyl)-7'-(4-hydroxy-3-methoxyphenyl)-8,8'-dimethylbutane107534-93-04-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenolANWULIGANAnwulignanMLS000728494Phenol, 4-((2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl)-2-methoxy-SMR000445701austrobailignan 6

Cross References

Trusted external identifiers retained for this final record.

Cas
114127-24-1107534-93-0
Herb
HBIN009884HBIN016389HBIN016390HBIN034086
Npass
NPC222986NPC267990NPC274356
Tcmid
1466
Tcmsp
MOL009251MOL009198
Sym Map
SMIT10411SMIT10362
Tcm Id
1429316859
Pub Chem
103818471040424513844304
Tcmbank
TCMBANKIN008796TCMBANKIN024947TCMBANKIN037178TCMBANKIN059329
Drug Bank
DB14129
Etcm Ingredient
4-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol
Itcmdb Generated
ITX-INGREDIENT-DC711BB0FDEFITX-INGREDIENT-1EA5FA590BE6

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.5535
Jx
1.58689
Jy
1.64429
Bic
0.7107
Cic
1.03145
Phi
5.31099
Sic
0.77503
Log D
5.186
Sc 0
24
Sc 1
26
Sc 2
36
Type
Other ingredients
Alog P
5.186
Chi 0
17.1041
Chi 1
11.5629
Chi 2
10.3808
In Ch I
InChI=1S/C20H24O4/c1-13(8-15-4-6-17(21)19(10-15)22-3)14(2)9-16-5-7-18-20(11-16)24-12-23-18/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3/t13-,14+/m1/s1
Mol Wt
328.408
Pmi X
243.87
Cas Id
114127-24-1
Energy
58.68
Sc 3 C
8
Sc 3 P
46
Smiles
c1(C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])c2c([H])c(OC([H])([H])O3)c3c([H])c2[H])c([H])c([H])c(O[H])c(OC([H])([H])[H])c1[H]
Zagreb
124
37 Flag
37
Chi 3 C
1.61535
Chi 3 P
8.77538
Chi V 0
14.4121
Chi V 1
8.30928
Chi V 2
6.55663
C Count
20
Kappa 1
18.7811
Kappa 2
8.5895
Kappa 3
4.8034
Mol Log P
4.186900000000003
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
92.619
Chi 3 Ch
0
Dipole X
-3.87352
Dipole Y
-2.6976
Dipole Z
-0.2354
Iac Mean
1.32501
In Ch Ikey
QDDILOVMGWUNGD-KGLIPLIRSA-N
Is Chiral
0
Ob Score
23.607523.6075000923.608
Suppress
0
Tcm Name
肉豆蔻
Admet Bbb
0.696
Chi V 3 C
0.94843
Chi V 3 P
4.76787
Es Sum D O
0
Es Sum T N
0
E Adj Equ
330.763
E Adj Mag
444.235
Hba Count
3
Hbd Count
1
Iac Total
63.6005
Jurs Rasa
0.79738
Jurs Rncg
0.18884
Jurs Rncs
8.9432
Jurs Rpcg
0.25402
Jurs Rpcs
12.332
Jurs Rpsa
0.20261
Jurs Sasa
514.016
Jurs Tasa
409.87
Jurs Tpsa
104.146
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
91.0804
Shadow Xz
47.2727
Shadow Yz
41.6799
Shadow Nu
2.44551
Tcm Name2
HUA ZHONG WU WEI ZI
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/肉豆蔻/Structure/macelignan.mol2
Reference
660, 2436, 4344
Chi V 3 Ch
0
Dipole Mag
4.72615
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
9.702
Es Sum Ss O
16.005
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.1144
Kappa 2 Am
7.44776
Kappa 3 Am
4.04415
Num Hdonors
1
Num Chains
5
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
11.749
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.827
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
6.105
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-243.024
Jurs Dpsa 3
60.6923
Jurs Fnsa 1
0.73639
Jurs Fnsa 2
-1.39669
Jurs Fnsa 3
-0.09275
Jurs Fpsa 1
0.2636
Jurs Fpsa 2
0.16456
Jurs Fpsa 3
0.02532
Jurs Pnsa 1
378.52
Jurs Pnsa 2
-717.918
Jurs Pnsa 3
-47.6736
Jurs Ppsa 1
135.496
Jurs Ppsa 3
13.0187
Jurs Wnsa 1
194.565
Jurs Wnsa 2
-369.021
Jurs Wnsa 3
-24.505
Jurs Wpsa 1
69.6472
Jurs Wpsa 3
6.69183
Num Pi Bonds
0
Tcm Name En
Myristica fragrans
Level1 Name
14.收涩药(17-17)
Level2 Name
2.歛肺涩肠(8-8)
Admet Psa 2 D
47.605
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
1
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.252
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.022
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
5.186
Admet Ext Ppb
3.39539
Drug Likeness
0.864
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
3
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
24
Rad Of Gyration
3.07008
Shadow Xyfrac
0.59907
Shadow Xzfrac
0.64023
Shadow Yzfrac
0.67042
Strain Energy
40.2
Es Count Ss Ch2
3
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
328.167
Molecular Sasa
554.869
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.4376
Shadow Ylength
11.3142
Shadow Zlength
5.49479
Level1 Name En
astringent medicinal
Level2 Name En
lung-intestine astringent medicinal
Admet Bbb Level
1
Isomeric Smiles
C[C@@H](CC1=CC2=C(C=C1)OCO2)[C@H](C)CC3=CC(=C(C=C3)O)OC
Molecular Savol
483.021
Molecule Weight
328.44
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
0.5413
Admet Solubility
-5.488
Canonical Smiles
CC(CC1=CC2=C(C=C1)OCO2)C(C)CC3=CC(=C(C=C3)O)OC
Herb Alias Names
erythro-Austrobailignan-6114127-24-1(+)-MacelignanSCHEMBL13772405HY-N11536AKOS037514549DA-52994CS-0649305G88994
Minimized Energy
18.48
Molecular Weight
328.170
Molecular Volume
278.51
Molecular Weight
328.4
Num Macro Chains
0
Molecular Formula
C20H24O4
Molecular Formula
C20H24O4
Molecular Formula
C20H24O4
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
70.245
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-5.192
Admet Ext Hepatotoxic
0.024909
Admet Unknown Alog P98
0
Molecular Surface Area
345.93
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
47.92
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.126
Admet Ext Ppb Applicability#Md
8.89249
Fda Maximum Daily Dose (Fdamdd)
0.264
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.2162
Admet Ext Ppb Applicability#Mdpvalue
0.997993
Molecular Fractional Polar Surface Area
0.138
Admet Ext Hepatotoxic Applicability#Md
9.27391
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.5e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.325163
Quantitative Estimate Of Drug Likeness（Qed）
0.864