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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19663
- Core Entity Id
- 25037
- Source Entity Count
- 1
- Preferred Name
- Azaron
- Name En
- Pubchem Id
- 636750
- Smiles Canonical
- COC1=CC(=C(C=C1CC=C)OC)OC
- Molecular Formula
- C12H16O3
- Molecular Weight
- 208.2570
- Inchikey
- AUNAUZZQBAIQFJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5,7-8H,1,6H2,2-4H3
- Isomeric Smiles
- C/C=C/C1=CC(=C(C=C1OC)OC)OC
- Cas Id
- 494-40-6
- Ob Score
- 22.7646
- Mol Logp
- 2.4409
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6950
- Polar Surface Area
- 27.6900
- Molecular Volume
- 179.0400
- Alogp
- 2.7880
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Asarone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Asarone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Azaron
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Azaron
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Azaron
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gamma-Asarone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gamma-asarone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gamma-asarone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoasarone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
gamma-Asarone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
α-Asarone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
细辛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI XIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Siebold Wildginger
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2,4,5-trimethoxyphenyl)prop-1-ene
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-1,2,4-TRIMETHOXY-5-(PROP-1-EN-1-YL)BENZENE
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-1,2,4-Trimethoxy-5-(1-propenyl)benzene
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-1,2,4-Trimethoxy-5-prop-1-enylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-2,4,5-Trimethoxypropenylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-Asarone
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,4-TRIMETHOXY-5-ALLYLBENZENE
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,4-Trimethoxy-5-(1-propenyl)-(E)-Benzene
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,4-Trimethoxy-5-(1-propenyl)benzene
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,4-Trimethoxy-5-(2-propenyl)benzene
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,4-Trimethoxy-5-[(1E)-1-propenyl]benzene
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,4-Trimethoxy-5-propenyl-(E)-Benzene
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,4-Trimethoxy-5-propenyl-trans-Benzene
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,4-trimethoxy-5-(prop-2-en-1-yl)benzene
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,4-trimethoxy-5-[(1E)-prop-1-en-1-yl]benzene
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,4-trimethoxy-5-[(1E)-prop-1-enyl]benzene
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,4-trimethoxy-5-[(E)-prop-1-enyl]benzene
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,4-trimethoxy-5-prop-2-enylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,4-trimethoxy-5-prop-2-enylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,4-trimethoxy-5-prop-2-enylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,4-trimethoxy-5-propenyl-benzene
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,4-trimethoxy-5-trans-propenyl-benzene
Role
alias
Source
TCMBank
Preferred
No
Name
1-((1E)prop-1-enyl)-2,4,5-trimethoxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
1-allyl-2,4,5-trimethoxybenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-allyl-2,4,5-trimethoxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
1-allyl-2,4,5-trimethoxybenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
17-(1,5-Dimethyl-hexyl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2,4,5-TRIMETHOXYPROPENYL BENZENE
Role
alias
Source
TCMBank
Preferred
No
Name
2,4,5-Trimethoxy-1-allylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4,5-Trimethoxy-1-allylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
2,4,5-Trimethoxy-1-allylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4,5-Trimethoxy-1-propenylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
2,4,5-Trimethoxyallylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4,5-Trimethoxyallylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4,5-Trimethoxyallylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
2,4,5-Trimethoxyphenyl-2-propene
Role
alias
Source
TCMBank
Preferred
No
Name
2,4,5-Trimethoxypropen-1-ylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
2,5-Trimethoxy-1-propenylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
2-Allyl-1,4,5-trimethoxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
2883-98-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
2883-98-9
Role
alias
Source
HERB_v2
Preferred
No
Name
2883-98-9
Role
alias
Source
TCMBank
Preferred
No
Name
4-06-00-07476 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
494-40-6
Role
alias
Source
TCMBank
Preferred
No
Name
494-40-6
Role
alias
Source
HERB_v2
Preferred
No
Name
494-40-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
5353-15-1
Role
alias
Source
TCMBank
Preferred
No
Name
5353-15-1
Role
alias
Source
HERB_v2
Preferred
No
Name
5353-15-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
883A989
Role
alias
Source
TCMBank
Preferred
No
Name
A-ASARONE
Role
alias
Source
TCMBank
Preferred
No
Name
A819627
Role
alias
Source
TCMBank
Preferred
No
Name
AB0013259
Role
alias
Source
TCMBank
Preferred
No
Name
AB02604
Role
alias
Source
TCMBank
Preferred
No
Name
AB3000031
Role
alias
Source
TCMBank
Preferred
No
Name
AC1LCSUD
Role
alias
Source
TCMBank
Preferred
No
Name
AC1LCSZA
Role
alias
Source
TCMBank
Preferred
No
Name
ACM494406
Role
alias
Source
TCMBank
Preferred
No
Name
ACN-043314
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-36725
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-36897
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS001590148
Role
alias
Source
TCMBank
Preferred
No
Name
ALPHA-ASARONE (PHENOL DERIVATIVE)
Role
alias
Source
TCMBank
Preferred
No
Name
ALPHA-ASARONUM
Role
alias
Source
TCMBank
Preferred
No
Name
AS-13278
Role
alias
Source
TCMBank
Preferred
No
Name
ASARONE, A-
Role
alias
Source
TCMBank
Preferred
No
Name
AUNAUZZQBAIQFJ-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
Asarabacca camphor
Role
alias
Source
TCMBank
Preferred
No
Name
Asaron
Role
alias
Source
HERB_v2
Preferred
No
Name
Asaron
Role
alias
Source
TCMBank
Preferred
No
Name
Asaron
Role
alias
Source
itcmdb_public
Preferred
No
Name
Asarone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Asarone
Role
alias
Source
HERB_v2
Preferred
No
Name
Asarone
Role
alias
Source
TCMBank
Preferred
No
Name
Asarum camphor
Role
alias
Source
TCMBank
Preferred
No
Name
Asarum camphor
Role
alias
Source
HERB_v2
Preferred
No
Name
Asarum camphor
Role
alias
Source
itcmdb_public
Preferred
No
Name
Azaron
Role
alias
Source
TCMBank
Preferred
No
Name
BBL028099
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-2561
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50240783
Role
alias
Source
TCMBank
Preferred
No
Name
BENZENE,1,2,4-TRIMETHOXY-5-(2-PROPENYL)-
Role
alias
Source
HERB_v2
Preferred
No
Name
BENZENE,1,2,4-TRIMETHOXY-5-(2-PROPENYL)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
BG00604371
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1910605
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1910606
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene, 1,2,4-trimethoxy-5-(1-propen-1-yl)-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene, 1,2,4-trimethoxy-5-(1-propenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene, 1,2,4-trimethoxy-5-(1-propenyl)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene, 1,2,4-trimethoxy-5-(1-propenyl)-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene, 1,2,4-trimethoxy-5-(1-propenyl)-, (Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene, 1,2,4-trimethoxy-5-(2-propen-1-yl)-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene, 1,2,4-trimethoxy-5-propenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene, 1,2,4-trimethoxy-5-propenyl- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene, 1,2,4-trimethoxy-5-propenyl-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene, 1,2,4-trimethoxy-5-propenyl-, trans-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene, 1-allyl-2,4,5-trimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene,2,4-trimethoxy-5-(1-propenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene,2,4-trimethoxy-5-propenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
C12H16O3
Role
alias
Source
TCMBank
Preferred
No
Name
C17821
Role
alias
Source
TCMBank
Preferred
No
Name
C17846
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 1592
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 1596
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:78309
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:81353
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL333306
Role
alias
Source
TCMBank
Preferred
No
Name
CS-5520
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4J1291
Role
alias
Source
TCMBank
Preferred
No
Name
DQY9PNE5FK
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID10201743
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID20197784
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-788-7
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 220-743-6
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 226-096-6
Role
alias
Source
TCMBank
Preferred
No
Name
Etherophenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Etherophenol
Role
alias
Source
TCMBank
Preferred
No
Name
Etherophenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Euasarone
Role
alias
Source
HERB_v2
Preferred
No
Name
Euasarone
Role
alias
Source
itcmdb_public
Preferred
No
Name
H784
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 3464
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N0700
Role
alias
Source
TCMBank
Preferred
No
Name
I01-0274
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5,7-8H,1,6H2,2-4H
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5
Role
alias
Source
TCMBank
Preferred
No
Name
Isoasaron (6CI)
Role
alias
Source
TCMBank
Preferred
No
Name
KB-84477
Role
alias
Source
TCMBank
Preferred
No
Name
LS-32252
Role
alias
Source
TCMBank
Preferred
No
Name
LS-32253
Role
alias
Source
TCMBank
Preferred
No
Name
M-2120
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-2232214693
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001333
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00064457
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-003-925-787
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-107257
Role
alias
Source
TCMBank
Preferred
No
Name
Q-100365
Role
alias
Source
TCMBank
Preferred
No
Name
RKFAZBXYICVSKP-AATRIKPKSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
SC-19253
Role
alias
Source
TCMBank
Preferred
No
Name
SC-80472
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL528746
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL942820
Role
alias
Source
TCMBank
Preferred
No
Name
ST50319782
Role
alias
Source
TCMBank
Preferred
No
Name
STL146379
Role
alias
Source
TCMBank
Preferred
No
Name
Sekishon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sekishon
Role
alias
Source
TCMBank
Preferred
No
Name
Sekishon
Role
alias
Source
HERB_v2
Preferred
No
Name
TR-012662
Role
alias
Source
TCMBank
Preferred
No
Name
TRANS-ASARONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
TRANS-ASARONE
Role
alias
Source
HERB_v2
Preferred
No
Name
TRANS-ASARONE
Role
alias
Source
TCMBank
Preferred
No
Name
Trans-(alpha )-asarone
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-DQY9PNE5FK
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC56550
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Asaron
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Asarone
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Asarone
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Asarone
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Asarone, 98%
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Asarone, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Azaron
Role
alias
Source
TCMBank
Preferred
No
Name
asarone, (E)-isomer
Role
alias
Source
TCMBank
Preferred
No
Name
asarone, (Z)-isomer
Role
alias
Source
TCMBank
Preferred
No
Name
benzene, 1,2,4-trimethoxy-5-(2-propenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
benzene, 1,2,4-trimethoxy-5-[(1E)-1-propenyl]-
Role
alias
Source
TCMBank
Preferred
No
Name
cis-Isoelemicin
Role
alias
Source
TCMBank
Preferred
No
Name
compound with 1,2,4-trimethoxy-5-propenyl-benzene (Alphaasarone and cholesterol)
Role
alias
Source
TCMBank
Preferred
No
Name
euasarone
Role
alias
Source
TCMBank
Preferred
No
Name
g-Asarone
Role
alias
Source
TCMBank
Preferred
No
Name
gamma-asarone
Role
alias
Source
TCMBank
Preferred
No
Name
isoasarone
Role
alias
Source
itcmdb_public
Preferred
No
Name
isoasarone
Role
alias
Source
TCMBank
Preferred
No
Name
isoasarone
Role
alias
Source
HERB_v2
Preferred
No
Name
sekishone
Role
alias
Source
TCMBank
Preferred
No
Name
trans-1,2,4-Trimethoxy-5-(1-propenyl)benzene
Role
alias
Source
TCMBank
Preferred
No
Name
trans-1-Propenyl-2,4,5-trimethoxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
trans-2,4,5-Trimethoxypropenylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Isoasaron
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-Isoasaron
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Isoasaron
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Isoasarone
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Isoasarone
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Isoasarone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Allyl-2,4,5-Trimethoxy-Benzene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-Allyl-2,4,5-trimethoxy-benzene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
金钱蒲叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIN QIAN PU YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Grassleaf Sweetflag Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
tau-asarone;2-14 alpha-Asarone(64);2-4 t-Asarone(54)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
北细辛 Asarum heterotropoides
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
Aliases
Additional names normalized into the restored final schema.
AsaroneGamma-AsaroneIsoasaroneα-Asarone细辛XI XINSiebold Wildginger(2,4,5-trimethoxyphenyl)prop-1-ene(E)-1,2,4-TRIMETHOXY-5-(PROP-1-EN-1-YL)BENZENE(E)-1,2,4-Trimethoxy-5-(1-propenyl)benzene(E)-1,2,4-Trimethoxy-5-prop-1-enylbenzene(E)-2,4,5-Trimethoxypropenylbenzene(E)-Asarone1,2,4-TRIMETHOXY-5-ALLYLBENZENE1,2,4-Trimethoxy-5-(1-propenyl)-(E)-Benzene1,2,4-Trimethoxy-5-(1-propenyl)benzene1,2,4-Trimethoxy-5-(2-propenyl)benzene1,2,4-Trimethoxy-5-[(1E)-1-propenyl]benzene1,2,4-Trimethoxy-5-propenyl-(E)-Benzene1,2,4-Trimethoxy-5-propenyl-trans-Benzene1,2,4-trimethoxy-5-(prop-2-en-1-yl)benzene1,2,4-trimethoxy-5-[(1E)-prop-1-en-1-yl]benzene1,2,4-trimethoxy-5-[(1E)-prop-1-enyl]benzene1,2,4-trimethoxy-5-[(E)-prop-1-enyl]benzene1,2,4-trimethoxy-5-prop-2-enylbenzene1,2,4-trimethoxy-5-propenyl-benzene1,2,4-trimethoxy-5-trans-propenyl-benzene1-((1E)prop-1-enyl)-2,4,5-trimethoxybenzene1-allyl-2,4,5-trimethoxybenzene17-(1,5-Dimethyl-hexyl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol2,4,5-TRIMETHOXYPROPENYL BENZENE2,4,5-Trimethoxy-1-allylbenzene2,4,5-Trimethoxy-1-propenylbenzene2,4,5-Trimethoxyallylbenzene2,4,5-Trimethoxyphenyl-2-propene2,4,5-Trimethoxypropen-1-ylbenzene2,5-Trimethoxy-1-propenylbenzene2-Allyl-1,4,5-trimethoxybenzene2883-98-94-06-00-07476 (Beilstein Handbook Reference)494-40-65353-15-1883A989A-ASARONEA819627AB0013259AB02604AB3000031AC1LCSUDAC1LCSZAACM494406ACN-043314AI3-36725AI3-36897AKOS001590148ALPHA-ASARONE (PHENOL DERIVATIVE)ALPHA-ASARONUMAS-13278ASARONE, A-AUNAUZZQBAIQFJ-UHFFFAOYSA-NAsarabacca camphorAsaronAsarum camphorBBL028099BB_NC-2561BDBM50240783BENZENE,1,2,4-TRIMETHOXY-5-(2-PROPENYL)-BG00604371BRN 1910605BRN 1910606Benzene, 1,2,4-trimethoxy-5-(1-propen-1-yl)-Benzene, 1,2,4-trimethoxy-5-(1-propenyl)-Benzene, 1,2,4-trimethoxy-5-(1-propenyl)- (9CI)Benzene, 1,2,4-trimethoxy-5-(1-propenyl)-, (E)-Benzene, 1,2,4-trimethoxy-5-(1-propenyl)-, (Z)-Benzene, 1,2,4-trimethoxy-5-(2-propen-1-yl)-Benzene, 1,2,4-trimethoxy-5-propenyl-Benzene, 1,2,4-trimethoxy-5-propenyl- (8CI)Benzene, 1,2,4-trimethoxy-5-propenyl-, (E)-Benzene, 1,2,4-trimethoxy-5-propenyl-, trans-Benzene, 1-allyl-2,4,5-trimethoxy-Benzene,2,4-trimethoxy-5-(1-propenyl)-Benzene,2,4-trimethoxy-5-propenyl-C12H16O3C17821C17846CCRIS 1592CCRIS 1596CHEBI:78309CHEBI:81353CHEMBL333306CS-5520CTK4J1291DQY9PNE5FKDTXSID10201743DTXSID20197784EINECS 207-788-7EINECS 220-743-6EINECS 226-096-6EtherophenolEuasaroneH784HSDB 3464HY-N0700I01-0274InChI=1/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5,7-8H,1,6H2,2-4HInChI=1/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5Isoasaron (6CI)KB-84477LS-32252LS-32253M-2120MCULE-2232214693MEGxp0_001333MFCD00064457MolPort-003-925-787NSC-107257Q-100365RKFAZBXYICVSKP-AATRIKPKSA-NSC-19253SC-80472SCHEMBL528746SCHEMBL942820ST50319782STL146379SekishonTR-012662TRANS-ASARONETrans-(alpha )-asaroneUNII-DQY9PNE5FKZINC56550alpha-Asaronalpha-Asaronealpha-Asarone, 98%alpha-Asarone, analytical standardalpha-Azaronasarone, (E)-isomerasarone, (Z)-isomerbenzene, 1,2,4-trimethoxy-5-(2-propenyl)-benzene, 1,2,4-trimethoxy-5-[(1E)-1-propenyl]-cis-Isoelemicincompound with 1,2,4-trimethoxy-5-propenyl-benzene (Alphaasarone and cholesterol)g-Asaronesekishonetrans-1,2,4-Trimethoxy-5-(1-propenyl)benzenetrans-1-Propenyl-2,4,5-trimethoxybenzenetrans-2,4,5-Trimethoxypropenylbenzenetrans-Isoasarontrans-Isoasarone1-Allyl-2,4,5-Trimethoxy-Benzene金钱蒲叶JIN QIAN PU YEGrassleaf Sweetflag Leaftau-asarone;2-14 alpha-Asarone(64);2-4 t-Asarone(54)北细辛 Asarum heterotropoidesWild ginger (xi xin)1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing
Cross References
Trusted external identifiers retained for this final record.
Cas
124878-08-6494-40-65353-15-1
Hit
C0453
Herb
HBIN002261HBIN017440HBIN026010HBIN027071HBIN027107HBIN030452HBIN043635
Npass
NPC52464NPC7343
Tcmid
18342385524271247382484125174344213865440863957
Tcmsp
MOL003547MOL003549
Sym Map
SMIT01915SMIT02067SMIT02272SMIT02313SMIT05602SMIT05604SMIT14252SMIT14389SMIT18791
Tcm Id
104611684200674209446469659603
Pub Chem
636750636822
Tcmbank
TCMBANKIN037923TCMBANKIN061713TCMBANKIN051612TCMBANKIN052490
Etcm Ingredient
Asarone
Itcmdb Generated
ITX-INGREDIENT-1D6895D34DEBITX-INGREDIENT-351E0D7E6CC4ITX-INGREDIENT-EFAD2236D3E4ITX-INGREDIENT-DF93D373A9E8ITX-INGREDIENT-2E9629890947
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.60623
Jx
3.06401
Jy
3.24608
Bic
0.61353
Cic
1.30065
Phi
4.49139
Sic
0.66708
Log D
2.788
Sc 0
15
Sc 1
15
Sc 2
19
Type
Other ingredients
Alog P
2.788
Chi 0
11.2591
Chi 1
7.26108
Chi 2
5.52514
In Ch I
InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5,7-8H,1,6H2,2-4H3InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5+
Mol Wt
208.2569999999999208.257
Pmi X
96.8892
Cas Id
494-40-6124878-08-6
Energy
22.86
Sc 3 C
4
Sc 3 P
25
Smiles
COC1=CC(=C(C=C1CC=C)OC)OC
Zagreb
68
37 Flag
37
Chi 3 C
0.66666
Chi 3 P
4.77692
Chi V 0
9.371
Chi V 1
4.66186
Chi V 2
3.01183
C Count
12
Kappa 1
13.0667
Kappa 2
6.55401
Kappa 3
3.2256
Mol Log P
2.44092.745500000000002
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1v1,v2
Alog P Mr
59.734
Chi 3 Ch
0
Dipole X
2.68745
Dipole Y
-1.22999
Dipole Z
-0.00043
Iac Mean
1.34856
In Ch Ikey
AUNAUZZQBAIQFJ-UHFFFAOYSA-NRKFAZBXYICVSKP-AATRIKPKSA-N
Is Chiral
0
Ob Score
22.7645987622.76459922.76538.3857473138.386
Suppress
0
Tcm Name
细辛
Admet Bbb
0.284
Chi V 3 C
0.27883
Chi V 3 P
2.15084
Es Sum D O
0
Es Sum T N
0
E Adj Equ
147.41
E Adj Mag
199.421
Hba Count
3
Hbd Count
0
Iac Total
41.8056
Jurs Rasa
0.87702
Jurs Rncg
0.27401
Jurs Rncs
4.52142
Jurs Rpcg
0.25443
Jurs Rpcs
1.72069
Jurs Rpsa
0.12297
Jurs Sasa
393.813
Jurs Tasa
345.382
Jurs Tpsa
48.4301
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
64.3393
Shadow Xz
31.9456
Shadow Yz
26.3541
Shadow Nu
3.34309
Tcm Name2
XI XIN
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/2007_3d_all/01834.mol2
Reference
1521, 4797, 5501, 5508
Chi V 3 Ch
0
Dipole Mag
2.95554
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
15.645
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.9123
Kappa 2 Am
5.6556
Kappa 3 Am
2.65467
Num Hdonors
0
Num Chains
4
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
3.719
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.19
Es Sum Aas N
0
Es Sum D Ch2
3.701
Es Sum Dds N
0
Es Sum Ds Ch
1.823
Es Sum Dss C
0
Es Sum S Ch3
4.847
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
24.5109
Jurs Dpsa 3
35.9519
Jurs Fnsa 1
0.46888
Jurs Fnsa 2
-0.59702
Jurs Fnsa 3
-0.06692
Jurs Fpsa 1
0.53111
Jurs Fpsa 2
0.22417
Jurs Fpsa 3
0.02438
Jurs Pnsa 1
184.651
Jurs Pnsa 2
-235.112
Jurs Pnsa 3
-26.3504
Jurs Ppsa 1
209.162
Jurs Ppsa 3
9.60145
Jurs Wnsa 1
72.7178
Jurs Wnsa 2
-92.5902
Jurs Wnsa 3
-10.3771
Jurs Wpsa 1
82.3705
Jurs Wpsa 3
3.78117
Num Pi Bonds
0
Tcm Name En
Siebold Wildginger
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
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
0.739
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
2.788
Admet Ext Ppb
0.79302
Drug Likeness
0.6950.761
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
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
3
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
6
Organic Count
15
Rad Of Gyration
1.99049
Shadow Xyfrac
0.59502
Shadow Xzfrac
0.82651
Shadow Yzfrac
0.81481
Strain Energy
20.6
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
208.11
Molecular Sasa
417.835
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.3673
Shadow Ylength
9.51224
Shadow Zlength
3.40022
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
1
Isomeric Smiles
C/C=C/C1=CC(=C(C=C1OC)OC)OCCOC1=CC(=C(C=C1CC=C)OC)OC
Molecular Savol
364.486
Molecule Weight
208.25208.28
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
0.194775
Admet Solubility
-3.215
Canonical Smiles
CC=CC1=CC(=C(C=C1OC)OC)OCCOC1=CC(=C(C=C1CC=C)OC)OC
Herb Alias Names
alpha-Asarone2883-98-9AsaroneTRANS-ASARONEtrans-Isoasaronetrans-IsoasaronAsaronAsarum camphor494-40-6Etherophenol
Minimized Energy
2.26
Molecular Weight
208.110
Molecular Volume
179.04
Molecular Weight
208.25 g/mol
Molecule Formula
C12H16O3
Num Macro Chains
0
Molecular Formula
C12H16O3
Molecular Formula
C12H16O3
Molecular Formula
C12H16O3
Num Rotatable Bonds
45
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
15
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
34.7435
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.043
Admet Ext Hepatotoxic
-2.08552
Admet Unknown Alog P98
0
Molecular Surface Area
248
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
0.083
Admet Ext Ppb Applicability#Md
8.71506
Fda Maximum Daily Dose (Fdamdd)
0.053
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.2604
Admet Ext Ppb Applicability#Mdpvalue
0.999148
Molecular Fractional Polar Surface Area
0.111
Admet Ext Hepatotoxic Applicability#Md
9.43948
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001667
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.254899
Quantitative Estimate Of Drug Likeness（Qed）
0.761