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: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18828
- Core Entity Id
- 24107
- Source Entity Count
- 1
- Preferred Name
- Methyleugenol
- Name En
- Pubchem Id
- 7127
- Smiles Canonical
- C=CCc1ccc(OC)c(OC)c1
- Molecular Formula
- C11H14O2
- Molecular Weight
- 178.2310
- Inchikey
- ZYEMGPIYFIJGTP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3
- Isomeric Smiles
- COC1=C(C=C(C=C1)CC=C)OC
- Cas Id
- Ob Score
- 73.3601
- Mol Logp
- 2.4323
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6590
- Polar Surface Area
- 18.4600
- Molecular Volume
- 153.6600
- Alogp
- 2.8050
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyleugenol-
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Eugenol Methyl Ether
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Eugenol methyl ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eugenol methyl ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eugenol methyl ether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methyleugenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyleugenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyleugenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
methyleugenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
细辛;茵陈;肉豆蔻;丁香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
罗勒;细辛;蒟酱叶;似荆芥巴豆;茵陈蒿;肉豆蔻;山茱萸;石菖蒲;生姜;辽细辛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LUO LE;XI XIN;JU JIANG YE;SI JING JIE BA DOU;SHENG JIANG ;汉城细辛 Asarum sieboldii;Occurs in many plants;YIN CHEN HAO;ROU DOU KOU;LIAO XI XIN ;SHAN ZHU YU;SI JING JIE BE DOU;SHI CHANG PU;SHENG JIANG;LIAO XI XIN;JU JIANG YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
北细辛 Asarum heterotropoides
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BasiI;Siebold Wildginger;Betel Pepper Leaf;Nepeta-like Croton*;Fresh Common Ginger ;Wild ginger (xi xin);Capillary Wormwood;Common Nutmeg;Manchurian Wildginger;Asiatic CarneIian Cherry;Grassleaved Sweetflag;Fresh Common Ginger;Manchurian Wildginger;BeteI Pepper Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Wild ginger (xi xin)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1, 2-Dimethoxy-4-(2-propenyl)benzene
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Dimethoxy-4-(2-propen-1-yl)benzene
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Dimethoxy-4-allyl benzene
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-dimethoxy-4-(prop-2-en-1-yl)benzene
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-dimethoxy-4-prop-2-enylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
1,3,4-Eugenol methyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Eugenol methyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
1-(3, 4-Dimethoxyphenyl)-2-propene
Role
alias
Source
TCMBank
Preferred
No
Name
1-Allyl-3,4-dimethoxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
10005-561a
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methoxy-4-propenylphenol methyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
284424_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
29T9VA6R7M
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dimethoxyallyl benzene
Role
alias
Source
TCMBank
Preferred
No
Name
3-(3,4-dimethoxyphenyl)-1-propene
Role
alias
Source
TCMBank
Preferred
No
Name
3-06-00-04995 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4-06-00-06337 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4-Allyl-1,2-dimethoxybenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Allyl-1,2-dimethoxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
4-Allyl-1,2-dimethoxybenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Allyl-1,2-dimethoxybenzene, 99%
Role
alias
Source
TCMBank
Preferred
No
Name
4-Allyl-1,2-dimethyoxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
4-Allylveratrol
Role
alias
Source
TCMBank
Preferred
No
Name
4-Allylveratrole
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Allylveratrole
Role
alias
Source
TCMBank
Preferred
No
Name
4-Allylveratrole
Role
alias
Source
itcmdb_public
Preferred
No
Name
46110_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
6380-24-1
Role
alias
Source
TCMBank
Preferred
No
Name
93-15-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
93-15-2
Role
alias
Source
HERB_v2
Preferred
No
Name
93-15-2
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1O2J
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q46TK
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q4FDV
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-209rk6
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-21040
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-224738
Role
alias
Source
TCMBank
Preferred
No
Name
AK162493
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015838877
Role
alias
Source
TCMBank
Preferred
No
Name
AN-24255
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-39988
Role
alias
Source
TCMBank
Preferred
No
Name
AS-14807
Role
alias
Source
TCMBank
Preferred
No
Name
AX8129901
Role
alias
Source
TCMBank
Preferred
No
Name
Allyl-1,2-dimethoxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
Allylveratrol
Role
alias
Source
TCMBank
Preferred
No
Name
BBL027720
Role
alias
Source
TCMBank
Preferred
No
Name
BBV-39688198
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-00711
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-0711
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50379791
Role
alias
Source
TCMBank
Preferred
No
Name
BG00601894
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1910871
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1911284
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene, 1,2-dimethoxy-4-(2-propen-1-yl)-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene, 1,2-dimethoxy-4-(2-propenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene, 1,2-dimethoxy-4-propenyl-, (Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene, 4-(2-propenyl)-1,2-dimethoxy
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene, 4-allyl-1,2-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene,2-dimethoxy-4-(2-propenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
C10454
Role
alias
Source
TCMBank
Preferred
No
Name
C11H14O2
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-93-15-2
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 746
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:4918
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL108861
Role
alias
Source
TCMBank
Preferred
No
Name
CTK3J0502
Role
alias
Source
TCMBank
Preferred
No
Name
Caswell No. 579AB
Role
alias
Source
TCMBank
Preferred
No
Name
DB-002806
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_5607
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_25607
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_77851
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID5025607
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethoxy-4-(2-propenyl)benzene
Role
alias
Source
TCMBank
Preferred
No
Name
EC 202-223-0
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 202-223-0
Role
alias
Source
TCMBank
Preferred
No
Name
ENT 21040
Role
alias
Source
TCMBank
Preferred
No
Name
EPA Pesticide Chemical Code 203900
Role
alias
Source
TCMBank
Preferred
No
Name
Eugenol methyl
Role
alias
Source
TCMBank
Preferred
No
Name
Eugenol methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eugenol methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Eugenol methyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
Eugenyl methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Eugenyl methyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
Eugenyl methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA 2475
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2475
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA Number 2475
Role
alias
Source
TCMBank
Preferred
No
Name
FR-0577
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0626371
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2269M09
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 4504
Role
alias
Source
TCMBank
Preferred
No
Name
KB-177539
Role
alias
Source
TCMBank
Preferred
No
Name
KS-000001JX
Role
alias
Source
TCMBank
Preferred
No
Name
LS-15
Role
alias
Source
TCMBank
Preferred
No
Name
LS-29885
Role
alias
Source
TCMBank
Preferred
No
Name
M664
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00008652
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001065600
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001333205
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001333206
Role
alias
Source
TCMBank
Preferred
No
Name
Methy l eugenyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl Eugenol Natural
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl eugenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl eugenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl eugenol ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl eugenol ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl eugenol ether
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl eugenol, >=98%, FCC
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl eugenol, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Methyleugenol
Role
alias
Source
TCMBank
Preferred
No
Name
Methyleugenol (4-Allyl-1,2-dimethoxybenzene)
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-154-691
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091474-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091474-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091474-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091474-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00254085-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00259896-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-8900
Role
alias
Source
TCMBank
Preferred
No
Name
NSC209528
Role
alias
Source
TCMBank
Preferred
No
Name
O-Methyl eugenol
Role
alias
Source
TCMBank
Preferred
No
Name
O-Methyleugenol
Role
alias
Source
HERB_v2
Preferred
No
Name
O-Methyleugenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
RTR-029187
Role
alias
Source
TCMBank
Preferred
No
Name
SBB007916
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL10108224
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL113794
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL219169
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000112378
Role
alias
Source
TCMBank
Preferred
No
Name
ST24043178
Role
alias
Source
TCMBank
Preferred
No
Name
ST50330558
Role
alias
Source
TCMBank
Preferred
No
Name
STK801819
Role
alias
Source
TCMBank
Preferred
No
Name
TR-029187
Role
alias
Source
TCMBank
Preferred
No
Name
TRA0076734
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_202347
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_300071
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-29T9VA6R7M
Role
alias
Source
TCMBank
Preferred
No
Name
Veratrole methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Veratrole methyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
Veratrole methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
W-100251
Role
alias
Source
TCMBank
Preferred
No
Name
W247502_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: 1U2R CO1 DO1
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00388674
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC388674
Role
alias
Source
TCMBank
Preferred
No
Name
ZYEMGPIYFIJGTP-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
cis-4-Propenyl veratrole
Role
alias
Source
TCMBank
Preferred
No
Name
cis-Methyl isoeugenol
Role
alias
Source
TCMBank
Preferred
No
Name
o-Methyl eugenol ether
Role
alias
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
1.解表药(28-28);4.利水渗湿药(27-27);14.收涩药(17-17);17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal;dampness-resolving medicinal;astringent medicinal;interior-warming 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
1.发散风寒药(16-16);3.利水退黄药(5-5);2.歛肺涩肠(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing;water-draining and anti-icteric medicinal;lung-intestine astringent medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
1-9 methyleugenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2-Dimethoxy-4-(2-Propenyl)Benzene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1,2-Dimethoxy-4-(2-propenyl)-benzene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XIONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Methyleugenol-Eugenol Methyl Ether细辛;茵陈;肉豆蔻;丁香罗勒;细辛;蒟酱叶;似荆芥巴豆;茵陈蒿;肉豆蔻;山茱萸;石菖蒲;生姜;辽细辛LUO LE;XI XIN;JU JIANG YE;SI JING JIE BA DOU;SHENG JIANG ;汉城细辛 Asarum sieboldii;Occurs in many plants;YIN CHEN HAO;ROU DOU KOU;LIAO XI XIN ;SHAN ZHU YU;SI JING JIE BE DOU;SHI CHANG PU;SHENG JIANG;LIAO XI XIN;JU JIANG YE北细辛 Asarum heterotropoidesBasiI;Siebold Wildginger;Betel Pepper Leaf;Nepeta-like Croton*;Fresh Common Ginger ;Wild ginger (xi xin);Capillary Wormwood;Common Nutmeg;Manchurian Wildginger;Asiatic CarneIian Cherry;Grassleaved Sweetflag;Fresh Common Ginger;Manchurian Wildginger;BeteI Pepper LeafWild ginger (xi xin)1, 2-Dimethoxy-4-(2-propenyl)benzene1,2-Dimethoxy-4-(2-propen-1-yl)benzene1,2-Dimethoxy-4-allyl benzene1,2-dimethoxy-4-(prop-2-en-1-yl)benzene1,2-dimethoxy-4-prop-2-enylbenzene1,3,4-Eugenol methyl ether1,4-Eugenol methyl ether1-(3, 4-Dimethoxyphenyl)-2-propene1-Allyl-3,4-dimethoxybenzene10005-561a2-Methoxy-4-propenylphenol methyl ether284424_ALDRICH29T9VA6R7M3,4-Dimethoxyallyl benzene3-(3,4-dimethoxyphenyl)-1-propene3-06-00-04995 (Beilstein Handbook Reference)4-06-00-06337 (Beilstein Handbook Reference)4-Allyl-1,2-dimethoxybenzene4-Allyl-1,2-dimethoxybenzene, 99%4-Allyl-1,2-dimethyoxybenzene4-Allylveratrol4-Allylveratrole46110_FLUKA6380-24-193-15-2AC1L1O2JAC1Q46TKAC1Q4FDVACMC-209rk6AI3-21040AIDS-224738AK162493AKOS015838877AN-24255ANW-39988AS-14807AX8129901Allyl-1,2-dimethoxybenzeneAllylveratrolBBL027720BBV-39688198BB_NC-00711BB_NC-0711BDBM50379791BG00601894BRN 1910871BRN 1911284Benzene, 1,2-dimethoxy-4-(2-propen-1-yl)-Benzene, 1,2-dimethoxy-4-(2-propenyl)-Benzene, 1,2-dimethoxy-4-propenyl-, (Z)-Benzene, 4-(2-propenyl)-1,2-dimethoxyBenzene, 4-allyl-1,2-dimethoxy-Benzene,2-dimethoxy-4-(2-propenyl)-C10454C11H14O2CAS-93-15-2CCRIS 746CHEBI:4918CHEMBL108861CTK3J0502Caswell No. 579ABDB-002806DSSTox_CID_5607DSSTox_GSID_25607DSSTox_RID_77851DTXSID5025607Dimethoxy-4-(2-propenyl)benzeneEC 202-223-0EINECS 202-223-0ENT 21040EPA Pesticide Chemical Code 203900Eugenol methylEugenyl methyl etherFEMA 2475FEMA No. 2475FEMA Number 2475FR-0577FT-0626371HMS2269M09HSDB 4504KB-177539KS-000001JXLS-15LS-29885M664MFCD00008652MLS001065600MLS001333205MLS001333206Methy l eugenyl etherMethyl Eugenol NaturalMethyl eugenolMethyl eugenol etherMethyl eugenol, >=98%, FCCMethyl eugenol, analytical standardMethyleugenol (4-Allyl-1,2-dimethoxybenzene)MolPort-000-154-691NCGC00091474-01NCGC00091474-02NCGC00091474-03NCGC00091474-04NCGC00254085-01NCGC00259896-01NSC-8900NSC209528O-Methyl eugenolO-MethyleugenolRTR-029187SBB007916SCHEMBL10108224SCHEMBL113794SCHEMBL219169SMR000112378ST24043178ST50330558STK801819TR-029187TRA0076734Tox21_202347Tox21_300071UNII-29T9VA6R7MVeratrole methyl etherW-100251W247502_ALDRICHWLN: 1U2R CO1 DO1ZINC00388674ZINC388674ZYEMGPIYFIJGTP-UHFFFAOYSA-Ncis-4-Propenyl veratrolecis-Methyl isoeugenolo-Methyl eugenol ether1.解表药(28-28)1.解表药(28-28);4.利水渗湿药(27-27);14.收涩药(17-17);17.温里药(11-13)exterior-releasing medicinalexterior-releasing medicinal;dampness-resolving medicinal;astringent medicinal;interior-warming medicinal1.发散风寒药(16-16)1.发散风寒药(16-16);3.利水退黄药(5-5);2.歛肺涩肠(8-8)wind-cold-dispersingwind-cold-dispersing;water-draining and anti-icteric medicinal;lung-intestine astringent medicinal1-9 methyleugenol1,2-Dimethoxy-4-(2-Propenyl)Benzene1,2-Dimethoxy-4-(2-propenyl)-benzene川芎CHUAN XIONG8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
6380-24-193-15-2
Hit
C0219
Herb
HBIN000814HBIN017740HBIN026071HBIN026080HBIN035214HBIN035215
Npass
NPC14930NPC292792
Tcmid
24466246612492135284386523865640365403667522
Tcmsp
MOL000207
Sym Map
SMIT02348SMIT02590SMIT02854SMIT15353SMIT25432SMIT20097
Tcm Id
158701675418496184972015720158201592016020376233332333423335233362684
Pub Chem
7127
Tcmbank
TCMBANKIN051283TCMBANKIN052434TCMBANKIN061508TCMBANKIN024487TCMBANKIN019174
Etcm Ingredient
1,2-Dimethoxy-4-(2-propenyl)-benzene
Itcmdb Generated
ITX-INGREDIENT-6A57306B9119ITX-INGREDIENT-82E8B0626B0CITX-INGREDIENT-92EF5E90D5A1ITX-INGREDIENT-9A8220B8BB43ITX-INGREDIENT-FE299F588B85ITX-INGREDIENT-07614C5728BAITX-INGREDIENT-B53922F33131ITX-INGREDIENT-C458195E88EF
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.08505
Jx
2.87666
Jy
3.0075
Bic
0.75476
Cic
0.61538
Phi
3.6765
Sic
0.83369
Log D
2.805
Sc 0
13
Sc 1
13
Sc 2
16
Type
Other ingredients
Alog P
2.805
Chi 0
9.68179
Chi 1
6.31239
Chi 2
4.8044
In Ch I
InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3
Mol Wt
178.231
Pmi X
45.519252.2593
Energy
12.8622.23
Sc 3 C
3
Sc 3 P
20
Smiles
C([H])([H])([H])Oc1c([H])c([H])c(C([H])([H])C([H])=C([H])[H])c([H])c1OC([H])([H])[H]COC1=C(C=C(C=C1)CC=C)OCc1([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c(C([H])([H])C([H])=C([H])[H])c1[H]
Zagreb
58
37 Flag
37
Chi 3 C
0.53745
Chi 3 P
3.99413
Chi V 0
8.04011
Chi V 1
4.13282
Chi V 2
2.68213
C Count
11
Kappa 1
11.0769
Kappa 2
5.67187
Kappa 3
3
Mol Log P
2.432300000000001
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
53.271
Chi 3 Ch
0
Dipole X
-0.321751.71195
Dipole Y
-0.52693-2.29869
Dipole Z
-0.000082e-05
Iac Mean
1.29723
In Ch Ikey
ZYEMGPIYFIJGTP-UHFFFAOYSA-N
Is Chiral
0
Ob Score
73.36011441
Suppress
01
Tcm Name
细辛;茵陈;肉豆蔻;丁香罗勒;细辛;蒟酱叶;似荆芥巴豆;茵陈蒿;肉豆蔻;山茱萸;石菖蒲;生姜;辽细辛
Admet Bbb
0.43
Chi V 3 C
0.2357
Chi V 3 P
1.82799
Es Sum D O
0
Es Sum T N
0
E Adj Equ
118.318
E Adj Mag
160
Hba Count
2
Hbd Count
0
Iac Total
35.0252
Jurs Rasa
0.896460.91297
Jurs Rncg
0.33168
Jurs Rncs
3.198516.11272
Jurs Rpcg
0.35663
Jurs Rpcs
2.239542.58408
Jurs Rpsa
0.087020.10353
Jurs Sasa
358.061359.521
Jurs Tasa
320.988328.234
Jurs Tpsa
31.286737.0726
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
55.954856.1365
Shadow Xz
33.276634.2498
Shadow Yz
21.60422.6773
Shadow Nu
3.500153.57463
Tcm Name2
LUO LE;XI XIN;JU JIANG YE;SI JING JIE BA DOU;SHENG JIANG ;汉城细辛 Asarum sieboldii;Occurs in many plants;YIN CHEN HAO;ROU DOU KOU;LIAO XI XIN ;SHAN ZHU YU;SI JING JIE BE DOU;SHI CHANG PU;SHENG JIANG;LIAO XI XIN;JU JIANG YE 北细辛 Asarum heterotropoides
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/细辛/北细辛 Asarum heterotropoides/structure/methyleugenol.mol2/TCM_database/2003_3d_all/2972.mol2;/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/细辛/汉城细辛 Asarum sieboldii/structure/methylkakuol.mol2
Reference
2, 4, 658, 660, 5501, 5508
Chi V 3 Ch
0
Dipole Mag
1.791212.32109
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
10.282
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.96417
Kappa 2 Am
4.79663
Kappa 3 Am
2.40685
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
5.862
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.699
Es Sum Aas N
0
Es Sum D Ch2
3.681
Es Sum Dds N
0
Es Sum Ds Ch
1.862
Es Sum Dss C
0
Es Sum S Ch3
3.264
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-81.7549-84.664
Jurs Dpsa 3
29.437831.2282
Jurs Fnsa 1
0.614160.61774
Jurs Fnsa 2
-0.6417-0.64544
Jurs Fnsa 3
-0.06304-0.06855
Jurs Fpsa 1
0.382250.38583
Jurs Fpsa 2
0.11260.11365
Jurs Fpsa 3
0.018660.01884
Jurs Pnsa 1
219.908222.092
Jurs Pnsa 2
-229.764-232.047
Jurs Pnsa 3
-22.6639-24.5445
Jurs Ppsa 1
137.428138.153
Jurs Ppsa 3
6.683756.77393
Jurs Wnsa 1
78.740479.8468
Jurs Wnsa 2
-82.2696-83.4256
Jurs Wnsa 3
-8.14815-8.78843
Jurs Wpsa 1
49.408449.4672
Jurs Wpsa 3
2.393192.43537
Num Pi Bonds
0
Tcm Name En
BasiI;Siebold Wildginger;Betel Pepper Leaf;Nepeta-like Croton*;Fresh Common Ginger ;Wild ginger (xi xin);Capillary Wormwood;Common Nutmeg;Manchurian Wildginger;Asiatic CarneIian Cherry;Grassleaved Sweetflag;Fresh Common Ginger;Manchurian Wildginger;BeteI Pepper LeafWild ginger (xi xin)
Level1 Name
1.解表药(28-28)1.解表药(28-28);4.利水渗湿药(27-27);14.收涩药(17-17);17.温里药(11-13)
Level2 Name
1.发散风寒药(16-16)1.发散风寒药(16-16);3.利水退黄药(5-5);2.歛肺涩肠(8-8)
Admet Psa 2 D
17.86
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.847
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
2
Num H Donors
0
Admet Alog P98
2.805
Admet Ext Ppb
-0.614673
Drug Likeness
0.659
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
2
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
6
Organic Count
13
Rad Of Gyration
1.906051.9503
Shadow Xyfrac
0.565070.5795
Shadow Xzfrac
0.822220.82877
Shadow Yzfrac
0.797220.80158
Strain Energy
14.8619.26
Es Count Ss Ch2
1
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
178.099
Molecular Sasa
381.649
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.90212.1542
Shadow Ylength
7.970038.31972
Shadow Zlength
3.400113.40041
Level1 Name En
exterior-releasing medicinalexterior-releasing medicinal;dampness-resolving medicinal;astringent medicinal;interior-warming medicinal
Level2 Name En
wind-cold-dispersingwind-cold-dispersing;water-draining and anti-icteric medicinal;lung-intestine astringent medicinal
Admet Bbb Level
1
Isomeric Smiles
COC1=C(C=C(C=C1)CC=C)OC
Molecular Savol
333.668
Molecule Weight
178.23|178.25
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.920343
Admet Solubility
-3.153
Canonical Smiles
COC1=C(C=C(C=C1)CC=C)OC
Herb Alias Names
Methyl eugenolMETHYLEUGENOL93-15-24-Allyl-1,2-dimethoxybenzene4-AllylveratroleO-MethyleugenolEugenyl methyl etherMethyl eugenol etherVeratrole methyl ether
Minimized Energy
-22.97
Molecular Weight
178.100
Molecular Volume
153.66155.37
Molecular Weight
178.228178.23g/mol
Molecule Formula
C11H14O2
Num Macro Chains
0
Molecular Formula
C11H14O2
Molecular Formula
C11H14O2
Molecular Formula
C11H14O2
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
13
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
2348.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
28.7127
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.964
Admet Ext Hepatotoxic
-5.08572
Admet Unknown Alog P98
0
Molecular Surface Area
212.64
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
2
Molecular Polar Surface Area
18.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.075
Admet Ext Ppb Applicability#Md
8.03266
Fda Maximum Daily Dose (Fdamdd)
0.102
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.1557
Admet Ext Ppb Applicability#Mdpvalue
0.999984
Molecular Fractional Polar Surface Area
0.086
Admet Ext Hepatotoxic Applicability#Md
8.59503
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0021
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.660512
Quantitative Estimate Of Drug Likeness（Qed）
0.659