ITCMDBv1
IngredientID 16454

Licarin a

C20H22O4

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: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16454
Core Entity Id
21458
Source Entity Count
1
Preferred Name
Licarin a
Name En
Pubchem Id
5281836
Smiles Canonical
CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)O)OC
Molecular Formula
C20H22O4
Molecular Weight
326.3920
Inchikey
ITDOFWOJEDZPCF-AATRIKPKSA-N
Inchi
InChI=1S/C20H22O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-12,19,21H,1-4H3/b6-5+
Isomeric Smiles
C/C=C/C1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)O)OC
Cas Id
51020-86-1
Ob Score
56.8380
Mol Logp
4.6797
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
4
Drug Likeness
0.8860
Polar Surface Area
47.9200
Molecular Volume
270.9600
Alogp
4.4990

Names

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

Name
Dehydrodiisoeugenol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dehydrodiisoeugenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dehydrodiisoeugenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dehydrodiisoeugenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Licarin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Licarin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Licarin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Licarin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Licarin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dehydrodiisoeugenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
dehydrodiisoeugenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
大马兜铃
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA MA DOU LING;HONG NAN PI;ROU DOU KOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Maxima Dutchmanspipe* ;Red Nanmu Bark;Common Nutmeg
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
( inverted exclamation markA)-Licarin A
Role
alias
Source
HERB_v2
Preferred
No
Name
( inverted exclamation markA)-Licarin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+/-)-Licarin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methoxy-4-(7-methoxy-3-methyl-5-(prop-1-en-1-yl)-2,3-dihydrobenzofuran-2-yl)phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methoxy-4-(7-methoxy-3-methyl-5-(prop-1-en-1-yl)-2,3-dihydrobenzofuran-2-yl)phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
23518-30-1
Role
alias
Source
HERB_v2
Preferred
No
Name
23518-30-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
2680-81-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
2680-81-1
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(2R,3R)-2,3-Dihydro-7-methoxy-3-methyl-5-[(E)-1-propenyl]benzofuran-2-yl]-2-methoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(2R,3R)-2,3-Dihydro-7-methoxy-3-methyl-5-[(E)-1-propenyl]benzofuran-2-yl]-2-methoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
83377-50-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
83377-50-8
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NQZ60
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NQZ60
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6451
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6451
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL463526
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL463526
Role
alias
Source
HERB_v2
Preferred
No
Name
Diisoeugenol, dehydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diisoeugenol, dehydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoeugenol, dehydrodi-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoeugenol, dehydrodi-
Role
alias
Source
HERB_v2
Preferred
No
Name
LICARIN A
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000697747
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000697747
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-16743
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-16743
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 4-(2,3-dihydro-7-methoxy-3-methyl-5-propenyl-2-benzofuranyl)-2-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 4-(2,3-dihydro-7-methoxy-3-methyl-5-propenyl-2-benzofuranyl)-2-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
bmse010228
Role
alias
Source
itcmdb_public
Preferred
No
Name
bmse010228
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Dehydrodiisoeugenol大马兜铃DA MA DOU LING;HONG NAN PI;ROU DOU KOUMaxima Dutchmanspipe* ;Red Nanmu Bark;Common Nutmeg( inverted exclamation markA)-Licarin A(+/-)-Licarin A2-Methoxy-4-(7-methoxy-3-methyl-5-(prop-1-en-1-yl)-2,3-dihydrobenzofuran-2-yl)phenol2-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol23518-30-12680-81-14-[(2R,3R)-2,3-Dihydro-7-methoxy-3-methyl-5-[(E)-1-propenyl]benzofuran-2-yl]-2-methoxyphenol83377-50-8AC1NQZ60CHEBI:6451CHEMBL463526Diisoeugenol, dehydro-Isoeugenol, dehydrodi-MLS000697747NSC-16743Phenol, 4-(2,3-dihydro-7-methoxy-3-methyl-5-propenyl-2-benzofuranyl)-2-methoxy-bmse010228

Cross References

Trusted external identifiers retained for this final record.

Cas
51020-86-183377-50-8
Herb
HBIN023019HBIN033070HBIN033071
Npass
NPC49603
Tcmid
12743
Tcmsp
MOL000258MOL009248
Sym Map
SMIT02898SMIT10408SMIT16277
Tcm Id
1428316821202802317523176231779831
Pub Chem
52818365379033538494164423937354892529424
Tcmbank
TCMBANKIN040009TCMBANKIN056352TCMBANKIN059445
Etcm Ingredient
Licarin Adehydrodiisoeugenol
Itcmdb Generated
ITX-INGREDIENT-3C823663674AITX-INGREDIENT-DD750F16EF30ITX-INGREDIENT-F51BBB48557F

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.88684
Jx
1.96407
Jy
2.04554
Bic
0.77052
Cic
0.69812
Phi
4.82674
Sic
0.84773
Log D
4.441
Sc 0
24
Sc 1
26
Sc 2
37
Type
Blood ingredients,Other ingredients
Alog P
4.499
Chi 0
17.2672
Chi 1
11.5832
Chi 2
10.0996
In Ch I
InChI=1S/C20H22O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-12,19,21H,1-4H3/b6-5+InChI=1S/C20H22O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-12,19,21H,1-4H3/b6-5+/t12-,19-/m0/s1
Mol Wt
326.392
Pmi X
128.89130.082
Cas Id
51020-86-1
Energy
53.5354.37
Sc 3 C
9
Sc 3 P
52
Smiles
CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)O)OCc1([H])c(\C([H])=C([H])\C([H])([H])[H])c([H])c([C@@](C([H])([H])[H])([H])[C@@]([H])(c2c([H])c([H])c(O[H])c(OC([H])([H])[H])c2[H])O3)c3c1OC([H])([H])[H]
Zagreb
126
37 Flag
37
Chi 3 C
1.54052
Chi 3 P
9.04625
Chi V 0
14.3681
Chi V 1
7.9683
Chi V 2
5.89992
C Count
20
Kappa 1
18.7811
Kappa 2
8.13148
Kappa 3
3.75887
Mol Log P
4.679700000000005
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
94.565
Chi 3 Ch
0
Dipole X
0.328990.33767
Dipole Y
-0.193250.20948
Dipole Z
-0.39734-0.41254
Iac Mean
1.33777
In Ch Ikey
ITDOFWOJEDZPCF-AATRIKPKSA-NITDOFWOJEDZPCF-FNINDUDTSA-N
Is Chiral
0
Ob Score
56.83856.8381586656.8381599.7518279.7518272659.752
Suppress
01
Tcm Name
大马兜铃
Admet Bbb
0.483
Chi V 3 C
0.74392
Chi V 3 P
4.40675
Es Sum D O
0
Es Sum T N
0
E Adj Equ
336.856
E Adj Mag
459.5
Hba Count
3
Hbd Count
1
Iac Total
61.5378
Jurs Rasa
0.813140.81542
Jurs Rncg
0.19286
Jurs Rncs
9.21659.25783
Jurs Rpcg
0.17759
Jurs Rpcs
1.029431.28679
Jurs Rpsa
0.184570.18685
Jurs Sasa
535.227544.748
Jurs Tasa
436.438442.959
Jurs Tpsa
101.78998.7887
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
96.101396.4519
Shadow Xz
51.749751.7653
Shadow Yz
29.51329.5135
Shadow Nu
4.202434.22066
Tcm Name2
DA MA DOU LING;HONG NAN PI;ROU DOU KOU
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/dehydrodiisoeugenol.mol2/TCM_database/2003_3d_all/4866.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
0.550860.57279
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
9.801
Es Sum Ss O
16.944
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.8631
Kappa 2 Am
6.86955
Kappa 3 Am
3.04685
Num Hdonors
1
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
9.437
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.268
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.051
Es Sum Dss C
0
Es Sum S Ch3
7.318
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-206.268-209.993
Jurs Dpsa 3
56.612757.9962
Jurs Fnsa 1
0.692690.69274
Jurs Fnsa 2
-1.28638-1.28647
Jurs Fnsa 3
-0.08909-0.08972
Jurs Fpsa 1
0.307250.3073
Jurs Fpsa 2
0.18970.18973
Jurs Fpsa 3
0.016680.01675
Jurs Pnsa 1
370.747377.37
Jurs Pnsa 2
-688.5-700.799
Jurs Pnsa 3
-47.6808-48.8699
Jurs Ppsa 1
164.479167.378
Jurs Ppsa 3
8.93199.12628
Jurs Wnsa 1
198.434205.572
Jurs Wnsa 2
-368.504-381.759
Jurs Wnsa 3
-25.52-26.6218
Jurs Wpsa 1
88.033791.1786
Jurs Wpsa 3
4.780594.97152
Num Pi Bonds
0
Tcm Name En
Maxima Dutchmanspipe* ;Red Nanmu Bark;Common Nutmeg
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
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.011
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
4.499
Admet Ext Ppb
1.40415
Drug Likeness
0.886
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
2
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
22
Num Ring Bonds
16
Organic Count
24
Rad Of Gyration
3.296383.30365
Shadow Xyfrac
0.59240.59558
Shadow Xzfrac
0.757420.7619
Shadow Yzfrac
0.765870.76785
Strain Energy
35.9536.54
Es Count Ss Ch2
0
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
326.152
Molecular Sasa
543.124
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.93416.9447
Shadow Ylength
9.557179.57973
Shadow Zlength
4.012164.03212
Admet Bbb Level
1
Isomeric Smiles
C/C=C/C1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)O)OCC/C=C/C1=CC2=C(C(=C1)OC)O[C@@H]([C@H]2C)C3=CC(=C(C=C3)O)OC
Molecular Savol
476.136
Molecule Weight
312.39326.42
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.68318
Admet Solubility
-5.214
Canonical Smiles
CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)O)OC
Herb Alias Names
2680-81-1Diisoeugenol, dehydro-Isoeugenol, dehydrodi-LICARIN Abmse010228Phenol, 4-(2,3-dihydro-7-methoxy-3-methyl-5-propenyl-2-benzofuranyl)-2-methoxy-83377-50-84-[(2R,3R)-2,3-Dihydro-7-methoxy-3-methyl-5-[(E)-1-propenyl]benzofuran-2-yl]-2-methoxyphenol2-Methoxy-4-(7-methoxy-3-methyl-5-(prop-1-en-1-yl)-2,3-dihydrobenzofuran-2-yl)phenol
Minimized Energy
17.5817.83
Molecular Weight
326.150
Molecular Volume
270.96
Molecular Weight
326.386326.39
Molecule Formula
C20H22O4
Num Macro Chains
0
Molecular Formula
C20H22O4
Molecular Formula
C20H22O4
Molecular Formula
C20H22O4
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
10408.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
70.245
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-5.266
Admet Ext Hepatotoxic
-8.58609
Admet Unknown Alog P98
0
Molecular Surface Area
345.29
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
0
Molecular Fractional Polar Sasa
0.129
Admet Ext Ppb Applicability#Md
10.8431
Fda Maximum Daily Dose (Fdamdd)
0.6240.846
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.6451
Admet Ext Ppb Applicability#Mdpvalue
0.568664
Molecular Fractional Polar Surface Area
0.138
Admet Ext Hepatotoxic Applicability#Md
11.244
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0000646.4e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002772
Quantitative Estimate Of Drug Likeness（Qed）
0.886