Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6463
- Core Entity Id
- 10361
- Source Entity Count
- 1
- Preferred Name
- Licarin b
- Name En
- Pubchem Id
- 10860310
- Smiles Canonical
- CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC4=C(C=C3)OCO4
- Molecular Formula
- C20H20O4
- Molecular Weight
- 324.3760
- Inchikey
- DMMQXURQRMNSBM-NSWCWGQASA-N
- Inchi
- InChI=1S/C20H20O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4-10,12,19H,11H2,1-3H3
- Isomeric Smiles
- C/C=C/C1=CC2=C(C(=C1)OC)O[C@@H]([C@H]2C)C3=CC4=C(C=C3)OCO4
- Cas Id
- 51020-87-2
- Ob Score
- 11.3519
- Mol Logp
- 4.6942
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8200
- Polar Surface Area
- 36.9200
- Molecular Volume
- 261.0200
- Alogp
- 4.5790
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-[(2R,3R)-7-Methoxy-3-Methyl-5-[(E)-Prop-1-Enyl]-2,3-Dihydrobenzofuran-2-Yl]-1,3-Benzodioxole
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5-[(2S,3S)-7-Methoxy-3-Methyl-5-[(E)-Prop-1-Enyl]-2,3-Dihydrobenzofuran-2-Yl]-1,3-Benzodioxole
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Licarin B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5-[(2R,3R)-7-Methoxy-3-Methyl-5-[(E)-Prop-1-Enyl]-2,3-Dihydrobenzofuran-2-Yl]-1,3-Benzodioxole
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-[(2R,3R)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydrobenzofuran-2-yl]-1,3-benzodioxole
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-[(2S,3S)-7-Methoxy-3-Methyl-5-[(E)-Prop-1-Enyl]-2,3-Dihydrobenzofuran-2-Yl]-1,3-Benzodioxole
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydrobenzofuran-2-yl]-1,3-benzodioxole
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydrobenzofuran-2-yl]-1,3-benzodioxole
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-[(2r,3r)-7-methoxy-3-methyl-5-[(e)-prop-1-enyl]-2,3-dihydrobenzofuran-2-yl]-1,3-benzodioxole
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-[(2r,3r)-7-methoxy-3-methyl-5-[(e)-prop-1-enyl]-2,3-dihydrobenzofuran-2-yl]-1,3-benzodioxole
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-[(2s,3s)-7-methoxy-3-methyl-5-[(e)-prop-1-enyl]-2,3-dihydrobenzofuran-2-yl]-1,3-benzodioxole
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-[(2s,3s)-7-methoxy-3-methyl-5-[(e)-prop-1-enyl]-2,3-dihydrobenzofuran-2-yl]-1,3-benzodioxole
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Licarin B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Licarin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Licarin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
licarin b
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
licarin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-LICARIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-LICARIN
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Licarin-B
Role
alias
Source
SymMap_v2
Preferred
No
Name
(-)-Licarin-B
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Licarin-B
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-licarin B
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Benzodioxole, 5-((2R,3R)-2,3-dihydro-7-methoxy-3-methyl-5-(1E)-1-propenyl-2-benzofuranyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
42016-15-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
42016-15-9
Role
alias
Source
HERB_v2
Preferred
No
Name
5-((2R,3R)-7-methoxy-3-methyl-5-((E)-prop-1-en-1-yl)-2,3-dihydrobenzofuran-2-yl)benzo[d][1,3]dioxole
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-((2R,3R)-7-methoxy-3-methyl-5-((E)-prop-1-en-1-yl)-2,3-dihydrobenzofuran-2-yl)benzo[d][1,3]dioxole
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(7-methoxy-3-methyl-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl)-1,3-benzodioxole
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(7-methoxy-3-methyl-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl)-1,3-benzodioxole
Role
alias
Source
HERB_v2
Preferred
No
Name
5-[(2R,3R)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[(2R,3R)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole
Role
alias
Source
HERB_v2
Preferred
No
Name
5-[(2R,3R)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole
Role
alias
Source
TCMBank
Preferred
No
Name
5-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole
Role
alias
Source
HERB_v2
Preferred
No
Name
5-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole
Role
alias
Source
TCMBank
Preferred
No
Name
5-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[(3S)-7-methoxy-3-methyl-5-[(1E)-prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]-2H-1,3-benzodioxole
Role
alias
Source
SymMap_v2
Preferred
No
Name
5-[(3S)-7-methoxy-3-methyl-5-[(1E)-prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]-2H-1,3-benzodioxole
Role
alias
Source
TCMBank
Preferred
No
Name
5-[(3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole
Role
alias
Source
SymMap_v2
Preferred
No
Name
5-[(3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole
Role
alias
Source
TCMBank
Preferred
No
Name
5-[(3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydrobenzofuran-2-yl]-1,3-benzodioxole
Role
alias
Source
SymMap_v2
Preferred
No
Name
5-[(3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydrobenzofuran-2-yl]-1,3-benzodioxole
Role
alias
Source
TCMBank
Preferred
No
Name
5-[7-methoxy-3-methyl-5-(prop-1-en-1-yl)-2,3-dihydro-1-benzofuran-2-yl]-2H-1,3-benzodioxole
Role
alias
Source
HERB_v2
Preferred
No
Name
5-[7-methoxy-3-methyl-5-(prop-1-en-1-yl)-2,3-dihydro-1-benzofuran-2-yl]-2H-1,3-benzodioxole
Role
alias
Source
itcmdb_public
Preferred
No
Name
51020-87-2
Role
alias
Source
HERB_v2
Preferred
No
Name
51020-87-2
Role
alias
Source
SymMap_v2
Preferred
No
Name
51020-87-2
Role
alias
Source
TCMBank
Preferred
No
Name
51020-87-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NTO25
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NTO25
Role
alias
Source
TCMBank
Preferred
No
Name
AN-41316
Role
alias
Source
SymMap_v2
Preferred
No
Name
AN-41316
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50303147
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50303147
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL259386
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL259386
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL578403
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL578403
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-68977
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-68977
Role
alias
Source
HERB_v2
Preferred
No
Name
Eupomatenoid 8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eupomatenoid 8
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N12338
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N12338
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC370990
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC370990
Role
alias
Source
TCMBank
Preferred
No
Name
PD087656
Role
alias
Source
itcmdb_public
Preferred
No
Name
PD087656
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16524679
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16524679
Role
alias
Source
itcmdb_public
Preferred
No
Name
licarine B
Role
alias
Source
HERB_v2
Preferred
No
Name
licarine B
Role
alias
Source
itcmdb_public
Preferred
No
Name
2, 3-dihydro-7-methoxy-2(3, 4-methylenedioxyphenyl)-3-methyl-5-(E) -propenyl-benzofuran
Role
preferred
Source
ETCM_v2
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
Aliases
Additional names normalized into the restored final schema.
5-[(2R,3R)-7-Methoxy-3-Methyl-5-[(E)-Prop-1-Enyl]-2,3-Dihydrobenzofuran-2-Yl]-1,3-Benzodioxole5-[(2S,3S)-7-Methoxy-3-Methyl-5-[(E)-Prop-1-Enyl]-2,3-Dihydrobenzofuran-2-Yl]-1,3-Benzodioxole(+)-LICARIN(-)-Licarin-B(-)-licarin B1,3-Benzodioxole, 5-((2R,3R)-2,3-dihydro-7-methoxy-3-methyl-5-(1E)-1-propenyl-2-benzofuranyl)-42016-15-95-((2R,3R)-7-methoxy-3-methyl-5-((E)-prop-1-en-1-yl)-2,3-dihydrobenzofuran-2-yl)benzo[d][1,3]dioxole5-(7-methoxy-3-methyl-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl)-1,3-benzodioxole5-[(2R,3R)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole5-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole5-[(3S)-7-methoxy-3-methyl-5-[(1E)-prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl]-2H-1,3-benzodioxole5-[(3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole5-[(3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydrobenzofuran-2-yl]-1,3-benzodioxole5-[7-methoxy-3-methyl-5-(prop-1-en-1-yl)-2,3-dihydro-1-benzofuran-2-yl]-2H-1,3-benzodioxole51020-87-2AC1NTO25AN-41316BDBM50303147CHEMBL259386CHEMBL578403DA-68977Eupomatenoid 8HY-N12338NSC370990PD087656SCHEMBL16524679licarine B2, 3-dihydro-7-methoxy-2(3, 4-methylenedioxyphenyl)-3-methyl-5-(E) -propenyl-benzofuran肉豆蔻Myristica fragrans14.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)lung-intestine astringent medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
51020-87-2
Herb
HBIN010985HBIN010989HBIN033072
Npass
NPC170779
Tcmid
12744
Tcmsp
MOL000260MOL009255MOL012135
Sym Map
SMIT00842SMIT02900SMIT10415
Tcm Id
2317823179
Pub Chem
108603103398496644106173426829
Tcmbank
TCMBANKIN002055TCMBANKIN011670TCMBANKIN037431TCMBANKIN019192
Etcm Ingredient
5-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydrobenzofuran-2-yl]-1,3-benzodioxolelicarin blicarin,b2, 3-dihydro-7-methoxy-2(3, 4-methylenedioxyphenyl)-3-methyl-5-(E) -propenyl-benzofuran
Itcmdb Generated
ITX-INGREDIENT-6C33986C062DITX-INGREDIENT-89F4356E2117ITX-INGREDIENT-956FB83FBA38ITX-INGREDIENT-55302E8D6873ITX-INGREDIENT-80C5871558F8
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.93872
Jx
1.65946
Jy
1.7342
Bic
0.7742
Cic
0.64624
Phi
3.98093
Sic
0.85905
Log D
4.579
Sc 0
24
Sc 1
27
Sc 2
39
Type
Other ingredients
Alog P
4.579
Chi 0
16.6814
Chi 1
11.707
Chi 2
10.405
In Ch I
InChI=1S/C20H20O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4-10,12,19H,11H2,1-3H3InChI=1S/C20H20O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4-10,12,19H,11H2,1-3H3/b5-4+/t12-,19-/m0/s1InChI=1S/C20H20O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4-10,12,19H,11H2,1-3H3/b5-4+/t12-,19-/m1/s1
Mol Wt
324.376
Pmi X
139.027
Cas Id
51020-87-2
Energy
69.58
Sc 3 C
9
Sc 3 P
56
Smiles
CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC4=C(C=C3)OCO4
Zagreb
132
37 Flag
37
Chi 3 C
1.47148
Chi 3 P
9.44909
Chi V 0
13.8731
Chi V 1
8.08861
Chi V 2
6.14905
C Count
20
Kappa 1
17.4156
Kappa 2
7.31886
Kappa 3
3.24107
Mol Log P
4.694200000000004
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
91.102
Chi 3 Ch
0
Dipole X
3.14439
Dipole Y
-5.22782
Dipole Z
-0.16957
Iac Mean
1.34858
In Ch Ikey
DMMQXURQRMNSBM-NSWCWGQASA-NDMMQXURQRMNSBM-UHFFFAOYSA-NDMMQXURQRMNSBM-YZAYTREXSA-N
Is Chiral
0
Ob Score
11.3519377311.35193811.35253.11289853.1128981953.11365.5526118265.55261265.553
Suppress
0
Tcm Name
肉豆蔻
Admet Bbb
0.696
Chi V 3 C
0.75992
Chi V 3 P
4.65798
Es Sum D O
0
Es Sum T N
0
E Adj Equ
357.784
E Adj Mag
490.261
Hba Count
4
Hbd Count
0
Iac Total
59.3379
Jurs Rasa
0.84662
Jurs Rncg
0.19074
Jurs Rncs
3.71959
Jurs Rpcg
0.21315
Jurs Rpcs
10.3996
Jurs Rpsa
0.15337
Jurs Sasa
530.911
Jurs Tasa
449.48
Jurs Tpsa
81.4311
Num Atoms
24
Num Bonds
27
Num Rings
4
Shadow Xy
93.4241
Shadow Xz
52.5055
Shadow Yz
31.2741
Shadow Nu
3.97631
V Adj Equ
258.546
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/licarin B.mol2
Reference
660, 4439
Chi V 3 Ch
0
Dipole Mag
6.10295
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
22.704
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.542
Kappa 2 Am
6.14735
Kappa 3 Am
2.61233
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
10.202
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
6.609
Es Sum Aas N
0
Es Sum D Ch2
3.822
Es Sum Dds N
0
Es Sum Ds Ch
1.899
Es Sum Dss C
0
Es Sum S Ch3
3.854
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-214.512
Jurs Dpsa 3
56.698
Jurs Fnsa 1
0.70202
Jurs Fnsa 2
-1.27544
Jurs Fnsa 3
-0.07985
Jurs Fpsa 1
0.29797
Jurs Fpsa 2
0.22169
Jurs Fpsa 3
0.02694
Jurs Pnsa 1
372.712
Jurs Pnsa 2
-677.144
Jurs Pnsa 3
-42.3922
Jurs Ppsa 1
158.2
Jurs Ppsa 3
14.3058
Jurs Wnsa 1
197.877
Jurs Wnsa 2
-359.503
Jurs Wnsa 3
-22.5065
Jurs Wpsa 1
83.99
Jurs Wpsa 3
7.59508
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
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
1.087
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.153
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
4.579
Admet Ext Ppb
4.37071
Drug Likeness
0.82
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
2
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
20
Num Ring Bonds
20
Organic Count
24
Rad Of Gyration
4.24066
Shadow Xyfrac
0.55485
Shadow Xzfrac
0.75396
Shadow Yzfrac
0.73856
Strain Energy
39.84
Es Count Ss Ch2
2
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
324.136
Molecular Sasa
529.82
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.6405
Shadow Ylength
10.1184
Shadow Zlength
4.1849
Level1 Name En
astringent medicinal
Level2 Name En
lung-intestine astringent medicinal
Admet Bbb Level
1
Isomeric Smiles
C/C=C/C1=CC2=C(C(=C1)OC)O[C@@H]([C@H]2C)C3=CC4=C(C=C3)OCO4C/C=C/C1=CC2=C(C(=C1)OC)O[C@H]([C@@H]2C)C3=CC4=C(C=C3)OCO4CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC4=C(C=C3)OCO4
Molecular Savol
465.546
Molecule Weight
324.4
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
3.39256
Admet Solubility
-5.849
Canonical Smiles
CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC4=C(C=C3)OCO4
Herb Alias Names
(-)-licarin B5-(7-methoxy-3-methyl-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl)-1,3-benzodioxoleSCHEMBL165246795-[(2R,3R)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxolePD0876565-[7-methoxy-3-methyl-5-(prop-1-en-1-yl)-2,3-dihydro-1-benzofuran-2-yl]-2H-1,3-benzodioxole
Minimized Energy
29.74
Molecular Weight
324.140
Molecular Volume
261.02
Molecular Weight
324.37
Molecule Formula
C20H20O4
Num Macro Chains
0
Molecular Formula
C20H20O4
Molecular Formula
C20H20O4
Molecular Formula
C20H20O4
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
40.7742
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.999
Admet Ext Hepatotoxic
-2.87004
Admet Unknown Alog P98
0
Molecular Surface Area
322.4
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
0.076
Admet Ext Ppb Applicability#Md
8.18296
Fda Maximum Daily Dose (Fdamdd)
0.8420.8640.880
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.777
Admet Ext Ppb Applicability#Mdpvalue
0.999958
Molecular Fractional Polar Surface Area
0.114
Admet Ext Hepatotoxic Applicability#Md
9.67026
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00474
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.172953
Quantitative Estimate Of Drug Likeness（Qed）
0.7820.820