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
- 5217
- Core Entity Id
- 8987
- Source Entity Count
- 1
- Preferred Name
- Dihydro-beta-ionone
- Name En
- Pubchem Id
- 1286
- Smiles Canonical
- CC1=C(C(CCC1)(C)C)CCC(=O)C
- Molecular Formula
- C13H22O
- Molecular Weight
- 194.3180
- Inchikey
- SNAOLIMFHAAIER-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3
- Isomeric Smiles
- CC1=C(C(CCC1)(C)C)CCC(=O)C
- Cas Id
- 17283-81-7
- Ob Score
- 26.2500
- Mol Logp
- 3.2954
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6230
- Polar Surface Area
- 17.0700
- Molecular Volume
- 194.4800
- Alogp
- 3.3780
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3R,4R)-3,4-Bis[(3,4-Dimethoxyphenyl)Methyl]Oxolan-2-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dinethylsecologanoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dinethylsecologanoside_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(3R,4R)-3,4-Bis[(3,4-Dimethoxyphenyl)Methyl]Oxolan-2-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3R,4R)-3,4-bis[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3r,4r)-3,4-bis[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3r,4r)-3,4-bis[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Arctigenin methyl ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Arctigenin methyl ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dihydro--beta-ionone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dihydro-Beta-Ionone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dihydro-beta-ionone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydro-beta-ionone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dihydro-beta-ionone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dimethylmatairesinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dimethylmatairesinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dimethylmatairesinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dimethylmatairesinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dinethylsecologanoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dinethylsecologanoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dinethylsecologanoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dinethylsecologanoside_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dinethylsecologanoside_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dinethylsecologanoside_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dinethylsecologanoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
dinethylsecologanoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
dinethylsecologanoside_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
台湾杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAI WAN SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cryptomeria-like Taiwania
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-ARCITIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-ARCITIN
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,4R)-3,4-bis(3,4-dimethoxybenzyl)tetrahydrofuran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,4R)-3,4-bis[(3,4-dimethoxyphenyl)methyl]-2-tetrahydrofuranone
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,4R)-3,4-bis[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,4R)-3,4-bis[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4R)-3,4-bis[(3,4-dimethoxyphenyl)methyl]tetrahydrofuran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
.alpha.,.beta.-Dihydro-.beta.-ionone
Role
alias
Source
TCMBank
Preferred
No
Name
.beta.-7,8-Dihydroionone
Role
alias
Source
TCMBank
Preferred
No
Name
.beta.-Ionone, dihydro-
Role
alias
Source
TCMBank
Preferred
No
Name
1-(1,1,5-Trimethylcyclohex-5-en-6-yl)-butan-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
17283-81-7
Role
alias
Source
TCMBank
Preferred
No
Name
17283-81-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
17283-81-7
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-Bis(3,4-dimethoxybenzyl)butyrolactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Bis(3,4-dimethoxybenzyl)butyrolactone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butanone, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butanone, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butanone, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
Role
alias
Source
TCMBank
Preferred
No
Name
25488-59-9
Role
alias
Source
HERB_v2
Preferred
No
Name
25488-59-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone
Role
alias
Source
TCMBank
Preferred
No
Name
4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)butan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-(2,6,6-Trimethyl-1-cyclohexenyl)-2-butanone
Role
alias
Source
TCMBank
Preferred
No
Name
4-(2,6,6-Trimethyl-1-cyclohexenyl)-2-butanone
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(2,6,6-Trimethyl-1-cyclohexenyl)-2-butanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(2,6,6-trimethyl-1-cyclohexenyl)butan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-(2,6,6-trimethyl-cyclohex-1-enyl)-butan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-(2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-(2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-Megastigmen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
7,8-Dehydro-beta-ionone
Role
alias
Source
TCMBank
Preferred
No
Name
7,8-Dihydro-.beta.-ionone
Role
alias
Source
TCMBank
Preferred
No
Name
7,8-Dihydro-beta-ionone
Role
alias
Source
HERB_v2
Preferred
No
Name
7,8-Dihydro-beta-ionone
Role
alias
Source
itcmdb_public
Preferred
No
Name
710YK6CESE
Role
alias
Source
TCMBank
Preferred
No
Name
9TF8GZN966
Role
alias
Source
itcmdb_public
Preferred
No
Name
9TF8GZN966
Role
alias
Source
HERB_v2
Preferred
No
Name
A-ionone
Role
alias
Source
TCMBank
Preferred
No
Name
AC1LAS8K
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-32482
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-41132
Role
alias
Source
TCMBank
Preferred
No
Name
AK-60960
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015903877
Role
alias
Source
TCMBank
Preferred
No
Name
AN-18697
Role
alias
Source
TCMBank
Preferred
No
Name
Arctigenin methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Arctigenin methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
C03527
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-17283-81-7
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:18015
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL3188345
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_27200
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_47200
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_82195
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID4047200
Role
alias
Source
TCMBank
Preferred
No
Name
Dihydro Lonone Beta
Role
alias
Source
TCMBank
Preferred
No
Name
Dihydro-
Role
alias
Source
TCMBank
Preferred
No
Name
Dihydro-.beta.-ionone
Role
alias
Source
TCMBank
Preferred
No
Name
Dihydro-b-ionone
Role
alias
Source
TCMBank
Preferred
No
Name
Dihydro-b-ionone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydro-b-ionone
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydro-beta-ionone, >=90%
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethylmatairesinol
Role
alias
Source
HERB_v2
Preferred
No
Name
Dimethylmatairesinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 241-318-1
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3626
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA No. 3626
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3626
Role
alias
Source
HERB_v2
Preferred
No
Name
FT-0725907
Role
alias
Source
TCMBank
Preferred
No
Name
I14-18428
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H
Role
alias
Source
TCMBank
Preferred
No
Name
LS-2671
Role
alias
Source
TCMBank
Preferred
No
Name
Latia oxyluciferin
Role
alias
Source
TCMBank
Preferred
No
Name
MACULATIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
MACULATIN
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylarctigenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylarctigenin
Role
alias
Source
HERB_v2
Preferred
No
Name
MolPort-003-721-207
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00256712-01
Role
alias
Source
TCMBank
Preferred
No
Name
OXIDIZED-LATIA-LUCIFERIN
Role
alias
Source
TCMBank
Preferred
No
Name
QJJDNZGPQDGNDX-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL441670
Role
alias
Source
TCMBank
Preferred
No
Name
STOCK1N-72264
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_302666
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-710YK6CESE
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-9TF8GZN966
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-9TF8GZN966
Role
alias
Source
itcmdb_public
Preferred
No
Name
W362603_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC02565574
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC2565574
Role
alias
Source
TCMBank
Preferred
No
Name
arctigenin methyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
dihydro-β-ionone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3R,4R)-3,4-Bis[(3,4-Dimethoxyphenyl)Methyl]Oxolan-2-OneDinethylsecologanosideDinethylsecologanoside_QtArctigenin methyl etherDihydro--beta-iononeDimethylmatairesinol台湾杉TAI WAN SHANCryptomeria-like Taiwania(-)-ARCITIN(3R,4R)-3,4-bis(3,4-dimethoxybenzyl)tetrahydrofuran-2-one(3R,4R)-3,4-bis[(3,4-dimethoxyphenyl)methyl]-2-tetrahydrofuranone(3R,4R)-3,4-bis[(3,4-dimethoxyphenyl)methyl]tetrahydrofuran-2-one.alpha.,.beta.-Dihydro-.beta.-ionone.beta.-7,8-Dihydroionone.beta.-Ionone, dihydro-1-(1,1,5-Trimethylcyclohex-5-en-6-yl)-butan-3-one17283-81-72,3-Bis(3,4-dimethoxybenzyl)butyrolactone2-Butanone, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-25488-59-94-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone, 9CI4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)butan-2-one4-(2,6,6-Trimethyl-1-cyclohexenyl)-2-butanone4-(2,6,6-trimethyl-1-cyclohexenyl)butan-2-one4-(2,6,6-trimethyl-cyclohex-1-enyl)-butan-2-one4-(2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-one4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one5-Megastigmen-9-one7,8-Dehydro-beta-ionone7,8-Dihydro-.beta.-ionone7,8-Dihydro-beta-ionone710YK6CESE9TF8GZN966A-iononeAC1LAS8KAI3-32482AJ-41132AK-60960AKOS015903877AN-18697C03527CAS-17283-81-7CHEBI:18015CHEMBL3188345DSSTox_CID_27200DSSTox_GSID_47200DSSTox_RID_82195DTXSID4047200Dihydro Lonone BetaDihydro-Dihydro-.beta.-iononeDihydro-b-iononeDihydro-beta-ionone, >=90%EINECS 241-318-1FEMA No. 3626FT-0725907I14-18428InChI=1/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4HLS-2671Latia oxyluciferinMACULATINMethylarctigeninMolPort-003-721-207NCGC00256712-01OXIDIZED-LATIA-LUCIFERINQJJDNZGPQDGNDX-UHFFFAOYSA-NSCHEMBL441670STOCK1N-72264Tox21_302666UNII-710YK6CESEUNII-9TF8GZN966W362603_ALDRICHZINC02565574ZINC2565574dihydro-β-ionone
Cross References
Trusted external identifiers retained for this final record.
Cas
17283-81-725488-59-9
Herb
HBIN009521HBIN016612HBIN023821HBIN024071HBIN024098HBIN024099
Npass
NPC116906NPC223807NPC90276
Tcmid
2435756456366
Tcmsp
MOL001772MOL003128MOL003129MOL003290
Sym Map
SMIT04136SMIT05261SMIT05262SMIT05387SMIT18595
Tcm Id
2241049096706
Pub Chem
1286384877519382
Tcmbank
TCMBANKIN001885TCMBANKIN030828TCMBANKIN032530TCMBANKIN045822TCMBANKIN046538TCMBANKIN061512
Etcm Ingredient
Dihydro--beta-iononeDimethylmatairesinoldinethylsecologanoside
Itcmdb Generated
ITX-INGREDIENT-120DB46BF909ITX-INGREDIENT-537A67A32B9AITX-INGREDIENT-71DCBCD7B4DBITX-INGREDIENT-95C87C0EEAE0
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.66449
Jx
2.7272
Jy
2.7511
Bic
0.66612
Cic
1.14285
Phi
3.51786
Sic
0.69982
Log D
3.378
Sc 0
14
Sc 1
14
Sc 2
20
Type
Other ingredients
Alog P
3.378
Chi 0
10.7676
Chi 1
6.43235
Chi 2
6.43578
In Ch I
InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3InChI=1S/C22H26O6/c1-24-18-7-5-14(11-20(18)26-3)9-16-13-28-22(23)17(16)10-15-6-8-19(25-2)21(12-15)27-4/h5-8,11-12,16-17H,9-10,13H2,1-4H3/t16-,17+/m0/s1
Mol Wt
194.318386.4440000000001
Pmi X
56.7161
Cas Id
17283-81-7
Energy
7.69
Sc 3 C
7
Sc 3 P
22
Smiles
CC1=C(C(CCC1)(C)C)CCC(=O)CCOC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC)OC)OC
Zagreb
68
Chi 3 C
1.81227
Chi 3 P
4.22625
Chi V 0
9.94378
Chi V 1
5.61833
Chi V 2
5.19833
Kappa 1
12.0714
Kappa 2
4.67999
Kappa 3
3.27272
Mol Log P
3.2954000000000023.882200000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
60.728
Chi 3 Ch
0
Dipole X
0.44555
Dipole Y
-3.04459
Dipole Z
-0.16123
Iac Mean
1.10844
In Ch Ikey
QJJDNZGPQDGNDX-UHFFFAOYSA-NSNAOLIMFHAAIER-DLBZAZTESA-N
Is Chiral
0
Ob Score
26.2526.2500418426.2500424.4958829934.4958834.49648.46185148.4618512248.46252.3046138352.30461452.305
Suppress
01
Tcm Name
台湾杉
Admet Bbb
0.616
Chi V 3 C
1.3666
Chi V 3 P
3.41272
Es Sum D O
10.981
Es Sum T N
0
E Adj Equ
143.083
E Adj Mag
212.877
Hba Count
1
Hbd Count
0
Iac Total
39.9041
Jurs Rasa
0.89265
Jurs Rncg
0.39286
Jurs Rncs
16.2484
Jurs Rpcg
0.93154
Jurs Rpcs
7.42472
Jurs Rpsa
0.10734
Jurs Sasa
385.292
Jurs Tasa
343.933
Jurs Tpsa
41.3584
Num Atoms
14
Num Bonds
14
Num Rings
1
Shadow Xy
56.8775
Shadow Xz
40.6844
Shadow Yz
30.3659
Shadow Nu
1.94207
Tcm Name2
TAI WAN SHAN
V Adj Equ
115.968
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/2340.mol2/TCM_database/2007_3d_all/06367.mol2
Reference
5088, 54996
Chi V 3 Ch
0
Dipole Mag
3.08123
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.4846
Kappa 2 Am
4.28836
Kappa 3 Am
2.95657
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
3.382
Es Sum S Ch3
8.54
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-341.334
Jurs Dpsa 3
26.0024
Jurs Fnsa 1
0.94295
Jurs Fnsa 2
-0.72002
Jurs Fnsa 3
-0.06446
Jurs Fpsa 1
0.05704
Jurs Fpsa 2
0.00794
Jurs Fpsa 3
0.00302
Jurs Pnsa 1
363.313
Jurs Pnsa 2
-277.414
Jurs Pnsa 3
-24.8354
Jurs Ppsa 1
21.9789
Jurs Ppsa 3
1.16705
Jurs Wnsa 1
139.981
Jurs Wnsa 2
-106.885
Jurs Wnsa 3
-9.56886
Jurs Wpsa 1
8.46828
Jurs Wpsa 3
0.44965
Num Pi Bonds
0
Tcm Name En
Cryptomeria-like Taiwania
Admet Psa 2 D
17.3
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.514
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0.331
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
3.378
Admet Ext Ppb
1.40119
Drug Likeness
0.6230.649
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
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
16
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
6
Organic Count
14
Rad Of Gyration
2.02439
Shadow Xyfrac
0.60776
Shadow Xzfrac
0.61754
Shadow Yzfrac
0.63015
Strain Energy
3.12
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
194.167
Molecular Sasa
403.926
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.3113
Shadow Ylength
8.27348
Shadow Zlength
5.82435
Admet Bbb Level
1
Isomeric Smiles
CC1=C(C(CCC1)(C)C)CCC(=O)CCOC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)OC)OC)OC
Molecular Savol
344.144
Molecule Weight
194.35272.28386.48434.44
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.11023
Admet Solubility
-3.951
Canonical Smiles
CC1=C(C(CCC1)(C)C)CCC(=O)CCOC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC)OC)OC
Herb Alias Names
Arctigenin methyl ether25488-59-9DimethylmatairesinolMethylarctigeninUNII-9TF8GZN9669TF8GZN966MACULATIN2,3-Bis(3,4-dimethoxybenzyl)butyrolactone(-)-ARCITIN
Minimized Energy
4.57
Molecular Weight
194.170386.170434.140
Molecular Volume
194.48
Molecular Weight
194.31386.4 g/mol386.44
Num Macro Chains
0
Molecular Formula
C13H22OC18H26O12C22H26O6
Molecular Formula
C13H22OC22H26O6
Molecular Formula
C13H22OC22H26O6
Num Rotatable Bonds
38
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
14
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
4136.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.617
Admet Ext Hepatotoxic
-6.15786
Admet Unknown Alog P98
0
Molecular Surface Area
251.24
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
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.107
Admet Ext Ppb Applicability#Md
7.80608
Fda Maximum Daily Dose (Fdamdd)
0.0410.0890.302
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.12358
Admet Ext Ppb Applicability#Mdpvalue
0.999997
Molecular Fractional Polar Surface Area
0.067
Admet Ext Hepatotoxic Applicability#Md
10.1965
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.34633
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.057743
Quantitative Estimate Of Drug Likeness（Qed）
0.1450.6230.649