Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26986
- Core Entity Id
- 33186
- Source Entity Count
- 1
- Preferred Name
- Myristicin
- Name En
- Pubchem Id
- 4276
- Smiles Canonical
- C=CCc1cc(OC)c2c(c1)OCO2
- Molecular Formula
- C11H12O3
- Molecular Weight
- 192.2140
- Inchikey
- BNWJOHGLIBDBOB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3
- Isomeric Smiles
- COC1=CC(=CC2=C1OCO2)CC=C
- Cas Id
- 607-91-0
- Ob Score
- 17.9854
- Mol Logp
- 2.1524
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6870
- Polar Surface Area
- 27.6900
- Molecular Volume
- 153.6600
- Alogp
- 2.5890
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Myristicin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Myristicin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Myristicin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
myristicin
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
1,3-Benzodioxole, 4-methoxy-6-(2-propenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Benzodioxole, 4-methoxy-6-(2-propenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methoxy-6-(2-propenyl)-1,3-benzodioxole
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methoxy-6-(2-propenyl)-1,3-benzodioxole
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Allyl-1-methoxy-2,3-(methylenedioxy)benzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Allyl-1-methoxy-2,3-(methylenedioxy)benzene
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Allyl-2,3-(methylendioxy)anisole
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Allyl-2,3-(methylendioxy)anisole
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Allyl-4-methoxy-1,3-benzodioxole
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Allyl-4-methoxy-1,3-benzodioxole
Role
alias
Source
itcmdb_public
Preferred
No
Name
607-91-0
Role
alias
Source
HERB_v2
Preferred
No
Name
607-91-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzene, 5-allyl-1-methoxy-2,3-(methylenedioxy)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzene, 5-allyl-1-methoxy-2,3-(methylenedioxy)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:68234
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:68234
Role
alias
Source
itcmdb_public
Preferred
No
Name
Myristicine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Myristicine
Role
alias
Source
HERB_v2
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
2-10 Myristicin(60)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
myristicin;asaricin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
细辛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
北细辛 Asarum heterotropoides;汉城细辛 Asarum sieboldii
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wild ginger (xi xin)
Role
TCM_name_en
Source
TCMBank
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
Name
云南樟;辽细辛;欧洲防风草;肉豆蔻;回回苏梗;新疆槁本;大草蔻;旱芹;尖紫苏叶;大草蔻;欧防风;皱叶欧芹;肉豆蔻;细辛;紫苏叶;辽细辛;新疆藁本;细辛;云南樟;回回苏叶;槁本;石蝴蝶;辽槁本;南鹤虱
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUN NAN ZHANG;LIAO XI XIN;Pastinaca sativa;ROU DOU KOU;HUI HUI SU GENG;XIN JIANG GAO BEN;DA CAO KOU;HAN QIN;JIAN ZI SU YE;DA CAO KOU;OU FANG FENG;ZHOU YE OU QIN;NAIHE SHI;HAI QIN;ROU DOU KOU;XI XIN;JIAN ZI SU YE;LIAO XI XIN;XIN JIANG GAO BEN;XI XIN;YUN NAN ZHANG;HUI HUI SU YE;GAO BEN;ZHOU YE OU QIN;LIAO GAO BEN;NAN HE SHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Nepal Camphortree ;Manchurian Wildginger;Common Nutmeg;Crisped Common Perilla Stem;Vaginate Hemlockparsley;BeautifuI GaIangaI;Wildcelery;Acute Common Perilla Leaf;Beautiful Galangal;Garden Parsnip;CurIy Garden ParsIey;Common Nutmeg;Siebold Wildginger;Acute Common PeriIIa Leaf;Manchurian Wildginger;Vaginate Hemlockparsley ;Siebold Wildginger;Nepal Camphortree;Crisped Common PeriIIa Leaf;Chinese Ligusticum;Curly Garden Parsley;Jehol Ligusticum;Wild Carrot Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
myristicin; 1,3-Benzodioxole,4-methoxy-6-(2-propenyl)-; asaricin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
04PD6CT78W
Role
alias
Source
TCMBank
Preferred
No
Name
09237_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-Benzodioxole, 4-methoxy-6-(2-propenyl)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
1-Allyl-3-methoxy-4,5-methylenedioxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
1-Methoxy-2,3-methylenedioxy-5-(2-propenyl)benzene
Role
alias
Source
TCMBank
Preferred
No
Name
1-allyl-3,4-methylenedioxy-5-methoxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
3-methoxy,4,5-methylenedioxy-allylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methoxy-6-(2-propenyl)-1,3-benzodioxole, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
4-methoxy-6-(prop-2-en-1-yl)-1,3-benzodioxole
Role
alias
Source
TCMBank
Preferred
No
Name
4-methoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole
Role
alias
Source
TCMBank
Preferred
No
Name
4-methoxy-6-prop-2-enyl-1,3-benzodioxole
Role
alias
Source
TCMBank
Preferred
No
Name
4-methoxy-6-prop-2-enyl-2H-benzo[d]1,3-dioxolene
Role
alias
Source
TCMBank
Preferred
No
Name
5-19-02-00631 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
5-Allyl-1-methoxy-2,3-(methylenedioxy)-Benzene
Role
alias
Source
TCMBank
Preferred
No
Name
6-allyl-4-methoxy-1,3-benzodioxol
Role
alias
Source
TCMBank
Preferred
No
Name
607M910
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1HSS
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS005604763
Role
alias
Source
TCMBank
Preferred
No
Name
AN-46392
Role
alias
Source
TCMBank
Preferred
No
Name
API0025964
Role
alias
Source
TCMBank
Preferred
No
Name
BNWJOHGLIBDBOB-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0166218
Role
alias
Source
TCMBank
Preferred
No
Name
C10480
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-607-91-0
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-208543
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 6782
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL481044
Role
alias
Source
TCMBank
Preferred
No
Name
CTK5J3915
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_5693
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_25693
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_77884
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID1025693
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 210-146-9
Role
alias
Source
TCMBank
Preferred
No
Name
FCH920323
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0672575
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2270K14
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 3516
Role
alias
Source
TCMBank
Preferred
No
Name
LS-2163
Role
alias
Source
TCMBank
Preferred
No
Name
M9411_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-6209105333
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00133549
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001065535
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-003-925-569
Role
alias
Source
TCMBank
Preferred
No
Name
Myristicin (6CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Myristicin from parsley leaf oil
Role
alias
Source
TCMBank
Preferred
No
Name
Myristicin from parsley leaf oil, >=85% (HPLC), oil
Role
alias
Source
TCMBank
Preferred
No
Name
Myristicin, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091427-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091427-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091427-03!4-methoxy-6-prop-2-enyl-1,3-benzodioxole
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00257726-01
Role
alias
Source
TCMBank
Preferred
No
Name
SBB014760
Role
alias
Source
TCMBank
Preferred
No
Name
SC-21462
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL68041
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000112534
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000838340
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000838340-3
Role
alias
Source
TCMBank
Preferred
No
Name
ST097616
Role
alias
Source
TCMBank
Preferred
No
Name
STK693140
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_200172
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-04PD6CT78W
Role
alias
Source
TCMBank
Preferred
No
Name
V0156
Role
alias
Source
TCMBank
Preferred
No
Name
ZB013050
Role
alias
Source
TCMBank
Preferred
No
Name
ZERO/009047
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC403089
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
肉豆蔻Myristica fragrans1,3-Benzodioxole, 4-methoxy-6-(2-propenyl)-4-Methoxy-6-(2-propenyl)-1,3-benzodioxole5-Allyl-1-methoxy-2,3-(methylenedioxy)benzene5-Allyl-2,3-(methylendioxy)anisole6-Allyl-4-methoxy-1,3-benzodioxole607-91-0Benzene, 5-allyl-1-methoxy-2,3-(methylenedioxy)-CHEBI:68234Myristicine14.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)lung-intestine astringent medicinal2-10 Myristicin(60)myristicin;asaricin细辛北细辛 Asarum heterotropoides;汉城细辛 Asarum sieboldiiWild ginger (xi xin)1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing云南樟;辽细辛;欧洲防风草;肉豆蔻;回回苏梗;新疆槁本;大草蔻;旱芹;尖紫苏叶;大草蔻;欧防风;皱叶欧芹;肉豆蔻;细辛;紫苏叶;辽细辛;新疆藁本;细辛;云南樟;回回苏叶;槁本;石蝴蝶;辽槁本;南鹤虱YUN NAN ZHANG;LIAO XI XIN;Pastinaca sativa;ROU DOU KOU;HUI HUI SU GENG;XIN JIANG GAO BEN;DA CAO KOU;HAN QIN;JIAN ZI SU YE;DA CAO KOU;OU FANG FENG;ZHOU YE OU QIN;NAIHE SHI;HAI QIN;ROU DOU KOU;XI XIN;JIAN ZI SU YE;LIAO XI XIN;XIN JIANG GAO BEN;XI XIN;YUN NAN ZHANG;HUI HUI SU YE;GAO BEN;ZHOU YE OU QIN;LIAO GAO BEN;NAN HE SHINepal Camphortree ;Manchurian Wildginger;Common Nutmeg;Crisped Common Perilla Stem;Vaginate Hemlockparsley;BeautifuI GaIangaI;Wildcelery;Acute Common Perilla Leaf;Beautiful Galangal;Garden Parsnip;CurIy Garden ParsIey;Common Nutmeg;Siebold Wildginger;Acute Common PeriIIa Leaf;Manchurian Wildginger;Vaginate Hemlockparsley ;Siebold Wildginger;Nepal Camphortree;Crisped Common PeriIIa Leaf;Chinese Ligusticum;Curly Garden Parsley;Jehol Ligusticum;Wild Carrot Fruitmyristicin; 1,3-Benzodioxole,4-methoxy-6-(2-propenyl)-; asaricin04PD6CT78W09237_FLUKA1,3-Benzodioxole, 4-methoxy-6-(2-propenyl)- (9CI)1-Allyl-3-methoxy-4,5-methylenedioxybenzene1-Methoxy-2,3-methylenedioxy-5-(2-propenyl)benzene1-allyl-3,4-methylenedioxy-5-methoxybenzene3-methoxy,4,5-methylenedioxy-allylbenzene4-Methoxy-6-(2-propenyl)-1,3-benzodioxole, 9CI4-methoxy-6-(prop-2-en-1-yl)-1,3-benzodioxole4-methoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole4-methoxy-6-prop-2-enyl-1,3-benzodioxole4-methoxy-6-prop-2-enyl-2H-benzo[d]1,3-dioxolene5-19-02-00631 (Beilstein Handbook Reference)5-Allyl-1-methoxy-2,3-(methylenedioxy)-Benzene6-allyl-4-methoxy-1,3-benzodioxol607M910AC1L1HSSAKOS005604763AN-46392API0025964BNWJOHGLIBDBOB-UHFFFAOYSA-NBRN 0166218C10480CAS-607-91-0CCG-208543CCRIS 6782CHEMBL481044CTK5J3915DSSTox_CID_5693DSSTox_GSID_25693DSSTox_RID_77884DTXSID1025693EINECS 210-146-9FCH920323FT-0672575HMS2270K14HSDB 3516LS-2163M9411_SIGMAMCULE-6209105333MFCD00133549MLS001065535MolPort-003-925-569Myristicin (6CI)Myristicin from parsley leaf oilMyristicin from parsley leaf oil, >=85% (HPLC), oilMyristicin, analytical standardNCGC00091427-01NCGC00091427-02NCGC00091427-03!4-methoxy-6-prop-2-enyl-1,3-benzodioxoleNCGC00257726-01SBB014760SC-21462SCHEMBL68041SMR000112534SR-01000838340SR-01000838340-3ST097616STK693140Tox21_200172UNII-04PD6CT78WV0156ZB013050ZERO/009047ZINC403089
Cross References
Trusted external identifiers retained for this final record.
Cas
607-91-0
Herb
HBIN036162HBIN001134HBIN017024HBIN036164
Npass
NPC119949
Tcmid
1519618323302240339
Tcmsp
MOL000261
Sym Map
SMIT01521SMIT02901SMIT14387
Tcm Id
24746596101321013311830151201604317241172421930819581195821958319584195852099321688
Pub Chem
4276
Tcmbank
TCMBANKIN021512TCMBANKIN036251TCMBANKIN052440TCMBANKIN056714TCMBANKIN061805
Etcm Ingredient
2-10 Myristicin(60)
Itcmdb Generated
ITX-INGREDIENT-D4735AFC86C7ITX-INGREDIENT-567F77BAF9D7ITX-INGREDIENT-DF27FE39CD1DITX-INGREDIENT-55141540EE1FITX-INGREDIENT-87C65067C061
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.37878
Jx
2.32409
Jy
2.46629
Bic
0.79539
Cic
0.42857
Phi
2.63097
Sic
0.88743
Log D
2.589
Sc 0
14
Sc 1
15
Sc 2
20
Alog P
2.589
Chi 0
9.96625
Chi 1
6.84686
Chi 2
5.64927
In Ch I
InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3
Mol Wt
192.2139999999999
Pmi X
65.979
Cas Id
607-91-0
Energy
31.02
Sc 3 C
4
Sc 3 P
27
Smiles
c1([H])c(C([H])([H])C([H])=C([H])[H])c([H])c(OC([H])([H])[H])c(OC([H])([H])O2)c12
Zagreb
70
37 Flag
37
Chi 3 C
0.67354
Chi 3 P
4.81683
Chi V 0
8.07811
Chi V 1
4.42272
Chi V 2
3.02466
C Count
11
Kappa 1
10.5155
Kappa 2
4.67999
Kappa 3
2.17283
Mol Log P
2.1524
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
52.575
Chi 3 Ch
0
Dipole X
0.93102
Dipole Y
-3.18812
Dipole Z
-0.00011
Iac Mean
1.39935
In Ch Ikey
BNWJOHGLIBDBOB-UHFFFAOYSA-N
Is Chiral
0
Ob Score
17.98539581
Suppress
1
Tcm Name
肉豆蔻
Admet Bbb
0.222
Chi V 3 C
0.28673
Chi V 3 P
2.0982
Es Sum D O
0
Es Sum T N
0
E Adj Equ
151.918
E Adj Mag
212.877
Hba Count
3
Hbd Count
0
Iac Total
36.3832
Jurs Rasa
0.81541
Jurs Rncg
0.27392
Jurs Rncs
5.57644
Jurs Rpcg
0.28399
Jurs Rpcs
13.9927
Jurs Rpsa
0.18458
Jurs Sasa
359.885
Jurs Tasa
293.454
Jurs Tpsa
66.4306
Num Atoms
14
Num Bonds
15
Num Rings
2
Shadow Xy
56.4774
Shadow Xz
32.8293
Shadow Yz
22.6821
Shadow Nu
3.44181
Tcm Name2
北细辛
V Adj Equ
121.02
V Adj Mag
147.207
Mol2 Path
/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/肉豆蔻/Structure/myristicin.mol2
Reference
2, 660, 900
Chi V 3 Ch
0
Dipole Mag
3.32128
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
15.776
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.39715
Kappa 2 Am
3.91966
Kappa 3 Am
1.73168
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
3.89
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.277
Es Sum Aas N
0
Es Sum D Ch2
3.692
Es Sum Dds N
0
Es Sum Ds Ch
1.844
Es Sum Dss C
0
Es Sum S Ch3
1.62
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-94.2061
Jurs Dpsa 3
44.5507
Jurs Fnsa 1
0.63088
Jurs Fnsa 2
-0.79793
Jurs Fnsa 3
-0.08776
Jurs Fpsa 1
0.36911
Jurs Fpsa 2
0.20629
Jurs Fpsa 3
0.03604
Jurs Pnsa 1
227.046
Jurs Pnsa 2
-287.16
Jurs Pnsa 3
-31.5803
Jurs Ppsa 1
132.839
Jurs Ppsa 3
12.9704
Jurs Wnsa 1
81.7103
Jurs Wnsa 2
-103.344
Jurs Wnsa 3
-11.3653
Jurs Wpsa 1
47.8069
Jurs Wpsa 3
4.66784
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
26.79
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.065
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
2.589
Admet Ext Ppb
-1.06368
Drug Likeness
0.687
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
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
3
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
10
Organic Count
14
Rad Of Gyration
2.3841
Shadow Xyfrac
0.5799
Shadow Xzfrac
0.82485
Shadow Yzfrac
0.80158
Strain Energy
22
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
192.079
Molecular Sasa
378.948
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.704
Shadow Ylength
8.32118
Shadow Zlength
3.40053
Level1 Name En
astringent medicinal
Level2 Name En
lung-intestine astringent medicinal
Admet Bbb Level
1
Isomeric Smiles
COC1=CC(=CC2=C1OCO2)CC=C
Molecular Savol
333.218
Molecule Weight
192.213|192.23
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.77117
Admet Solubility
-3.312
Canonical Smiles
COC1=CC(=CC2=C1OCO2)CC=C
Herb Alias Names
607-91-0Myristicine6-Allyl-4-methoxy-1,3-benzodioxole4-Methoxy-6-(2-propenyl)-1,3-benzodioxole5-Allyl-1-methoxy-2,3-(methylenedioxy)benzene1,3-Benzodioxole, 4-methoxy-6-(2-propenyl)-Benzene, 5-allyl-1-methoxy-2,3-(methylenedioxy)-CHEBI:682345-Allyl-2,3-(methylendioxy)anisole
Minimized Energy
9.02
Molecular Weight
192.080
Molecular Volume
153.66
Molecular Weight
192.211
Molecule Formula
C11H12O3
Num Macro Chains
0
Molecular Formula
C11H12O3
Molecular Formula
C11H12O3
Molecular Formula
C11H12O3
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
14
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1521.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
34.7435
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.259
Admet Ext Hepatotoxic
-1.90063
Admet Unknown Alog P98
0
Molecular Surface Area
202.91
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
27.69
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.091
Admet Ext Ppb Applicability#Md
8.61358
Fda Maximum Daily Dose (Fdamdd)
0.259
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.6475
Admet Ext Ppb Applicability#Mdpvalue
0.999495
Molecular Fractional Polar Surface Area
0.136
Admet Ext Hepatotoxic Applicability#Md
9.39252
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.006206
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.273923
Quantitative Estimate Of Drug Likeness（Qed）
0.687