Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10328
- Core Entity Id
- 14640
- Source Entity Count
- 1
- Preferred Name
- Α－ionone
- Name En
- Pubchem Id
- 54682930
- Smiles Canonical
- CC1=CCCC(C1C=CC(=O)C)(C)C
- Molecular Formula
- C13H20O
- Molecular Weight
- 162.1440
- Inchikey
- UZFLPKAIBPNNCA-GUOLPTJISA-N
- Inchi
- InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+/t12-/m0/s1
- Isomeric Smiles
- C1=CC=C2C(=C1)C(=CC(=O)O2)O
- Cas Id
- 24190-29-2
- Ob Score
- 21.6725
- Mol Logp
- 1.4986
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4830
- Polar Surface Area
- 46.5300
- Molecular Volume
- 113.5300
- Alogp
- 1.3620
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Zinc01081275
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
24190-29-2
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
24190-29-2
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
24190-29-2
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
24190-29-2
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ionone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
ZINC01081275
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Zinc01081275
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Zinc01081275
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Zinc01081275
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Α－Ionone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Α－ionone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Α－ionone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
α-Ionone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
木香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Aucklandia (Costustoot)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-(6R)-alpha-Ionone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-(6R)-alpha-Ionone
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-alpha-Ionone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-alpha-Ionone
Role
alias
Source
HERB_v2
Preferred
No
Name
(3E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-4-[(1R)-2,6,6-trimethyl-1-cyclohex-2-enyl]but-3-en-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-(E)-4,7-Megastigmadien-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-(E)-4,7-Megastigmadien-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R-(E))-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(r)-alpha-ionone
Role
alias
Source
HERB_v2
Preferred
No
Name
(r)-alpha-ionone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1076-38-6
Role
alias
Source
HERB_v2
Preferred
No
Name
1076-38-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
24190-29-2
Role
alias
Source
HERB_v2
Preferred
No
Name
24190-29-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-BENZOPYRAN-2-ONE, 4-HYDROXY-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-BENZOPYRAN-2-ONE, 4-HYDROXY-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Coumarinol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Coumarinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxy-2H-1-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxy-2H-1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxy-2H-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxy-2H-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxycoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxycoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
4-hydroxychromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-hydroxychromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzotetronic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzotetronic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Coumarin, 4-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coumarin, 4-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5591019
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5591019
Role
alias
Source
itcmdb_public
Preferred
No
Name
[R-(E)]-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Trans-Ionone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Trans-ionone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
桑叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SANG YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
White Mulberry
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-Hydroxychromone
Role
alias
Source
TCMBank
Preferred
No
Name
2-hydroxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
22105-09-5
Role
alias
Source
TCMBank
Preferred
No
Name
4-HYDROXY-1-BENZOPYRAN-2-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
4-HYDROXYCOUMARINS
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxy-2H-1-benzopyran-2-one (4-Hydroxycoumarin)
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxy-2H-chromen-2-one #
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxy-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxycoumarin, 98%
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxycoumarin, Vetec(TM) reagent grade, 98%
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxycoumarine
Role
alias
Source
TCMBank
Preferred
No
Name
4-Monohydroxycoumarin
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxy-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxy-2-oxo-2H-1-benzopyran
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxy-2H-benzo[b]pyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxycoumarin (OLD)
Role
alias
Source
TCMBank
Preferred
No
Name
4-hyroxycoumarin
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
4HC
Role
alias
Source
TCMBank
Preferred
No
Name
5-18-01-00378 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
A-9316
Role
alias
Source
TCMBank
Preferred
No
Name
AB0004657
Role
alias
Source
TCMBank
Preferred
No
Name
AC-13227
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L234K
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-1BO7V
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_001952
Role
alias
Source
TCMBank
Preferred
No
Name
AH-034/32464035
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-52393
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-70366
Role
alias
Source
TCMBank
Preferred
No
Name
AK-49238
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000119142
Role
alias
Source
TCMBank
Preferred
No
Name
AM84328
Role
alias
Source
TCMBank
Preferred
No
Name
AN-1038
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-15833
Role
alias
Source
TCMBank
Preferred
No
Name
BB 0220623
Role
alias
Source
TCMBank
Preferred
No
Name
BBL027616
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-0709
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50055710
Role
alias
Source
TCMBank
Preferred
No
Name
BG00601083
Role
alias
Source
TCMBank
Preferred
No
Name
BG01501064
Role
alias
Source
TCMBank
Preferred
No
Name
BG01501065
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K48844111-001-01-4
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0129768
Role
alias
Source
TCMBank
Preferred
No
Name
C20414
Role
alias
Source
TCMBank
Preferred
No
Name
CBiol_000838
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:40070
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL301141
Role
alias
Source
TCMBank
Preferred
No
Name
COUMARINOL
Role
alias
Source
TCMBank
Preferred
No
Name
CTK0H5691
Role
alias
Source
TCMBank
Preferred
No
Name
Coumarin, 4-hydroxy- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
DB-014485
Role
alias
Source
TCMBank
Preferred
No
Name
DB03410
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID8061472
Role
alias
Source
TCMBank
Preferred
No
Name
EBD2035794
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 214-060-2
Role
alias
Source
TCMBank
Preferred
No
Name
EU-0066799
Role
alias
Source
TCMBank
Preferred
No
Name
F0266-2972
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0602218
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0660645
Role
alias
Source
TCMBank
Preferred
No
Name
HMS1607G02
Role
alias
Source
TCMBank
Preferred
No
Name
I14-4404
Role
alias
Source
TCMBank
Preferred
No
Name
ICCB4_000134
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10
Role
alias
Source
TCMBank
Preferred
No
Name
J-515519
Role
alias
Source
TCMBank
Preferred
No
Name
J-620003
Role
alias
Source
TCMBank
Preferred
No
Name
KB-39170
Role
alias
Source
TCMBank
Preferred
No
Name
KSC175M9D
Role
alias
Source
TCMBank
Preferred
No
Name
LS-39686
Role
alias
Source
TCMBank
Preferred
No
Name
LS40467
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-5951606896
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxm0_000452
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00006856
Role
alias
Source
TCMBank
Preferred
No
Name
MLS004491719
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-294-754
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00179970-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_000453
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 11889
Role
alias
Source
TCMBank
Preferred
No
Name
PubChem8693
Role
alias
Source
TCMBank
Preferred
No
Name
RP22489
Role
alias
Source
TCMBank
Preferred
No
Name
RTC-020138
Role
alias
Source
TCMBank
Preferred
No
Name
SBB038533
Role
alias
Source
TCMBank
Preferred
No
Name
SC-00282
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL131312
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1961365
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000112320
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000389319
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000389319-1
Role
alias
Source
TCMBank
Preferred
No
Name
ST2418405
Role
alias
Source
TCMBank
Preferred
No
Name
ST50211285
Role
alias
Source
TCMBank
Preferred
No
Name
STK801816
Role
alias
Source
TCMBank
Preferred
No
Name
STR01861
Role
alias
Source
TCMBank
Preferred
No
Name
TC-020138
Role
alias
Source
TCMBank
Preferred
No
Name
TL8000267
Role
alias
Source
TCMBank
Preferred
No
Name
TRA-0204940
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-X954ZLL2RD
Role
alias
Source
TCMBank
Preferred
No
Name
VXIXUWQIVKSKSA-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: T66 BOVJ EQ
Role
alias
Source
TCMBank
Preferred
No
Name
X954ZLL2RD
Role
alias
Source
TCMBank
Preferred
No
Name
Z56922074
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC18154848
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC96006086
Role
alias
Source
TCMBank
Preferred
No
Name
hydroxychromone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Zinc0108127524190-29-2Iononeα-Ionone木香MU XIANGCommon Aucklandia (Costustoot)(+)-(6R)-alpha-Ionone(+)-alpha-Ionone(3E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one(E)-4-[(1R)-2,6,6-trimethyl-1-cyclohex-2-enyl]but-3-en-2-one(R)-(E)-4,7-Megastigmadien-9-one(R-(E))-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one(r)-alpha-ionone1076-38-62H-1-BENZOPYRAN-2-ONE, 4-HYDROXY-4-Coumarinol4-Hydroxy-2H-1-benzopyran-2-one4-Hydroxy-2H-chromen-2-one4-Hydroxycoumarin4-hydroxychromen-2-oneBenzotetronic acidCoumarin, 4-hydroxy-SCHEMBL5591019[R-(E)]-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-oneTrans-Ionone桑叶SANG YEWhite Mulberry2-Hydroxychromone2-hydroxychromen-4-one22105-09-54-HYDROXY-1-BENZOPYRAN-2-ONE4-HYDROXYCOUMARINS4-Hydroxy-2H-1-benzopyran-2-one (4-Hydroxycoumarin)4-Hydroxy-2H-chromen-2-one #4-Hydroxy-chromen-2-one4-Hydroxycoumarin, 98%4-Hydroxycoumarin, Vetec(TM) reagent grade, 98%4-Hydroxycoumarine4-Monohydroxycoumarin4-hydroxy-2-chromenone4-hydroxy-2-oxo-2H-1-benzopyran4-hydroxy-2H-benzo[b]pyran-2-one4-hydroxycoumarin (OLD)4-hyroxycoumarin4H-1-Benzopyran-4-one, 2-hydroxy-4HC5-18-01-00378 (Beilstein Handbook Reference)A-9316AB0004657AC-13227AC1L234KACMC-1BO7VACon1_001952AH-034/32464035AI3-52393AJ-70366AK-49238AKOS000119142AM84328AN-1038ANW-15833BB 0220623BBL027616BB_NC-0709BDBM50055710BG00601083BG01501064BG01501065BRD-K48844111-001-01-4BRN 0129768C20414CBiol_000838CHEBI:40070CHEMBL301141COUMARINOLCTK0H5691Coumarin, 4-hydroxy- (8CI)DB-014485DB03410DTXSID8061472EBD2035794EINECS 214-060-2EU-0066799F0266-2972FT-0602218FT-0660645HMS1607G02I14-4404ICCB4_000134InChI=1/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10J-515519J-620003KB-39170KSC175M9DLS-39686LS40467MCULE-5951606896MEGxm0_000452MFCD00006856MLS004491719MolPort-000-294-754NCGC00179970-01NCI60_000453NSC 11889PubChem8693RP22489RTC-020138SBB038533SC-00282SCHEMBL131312SCHEMBL1961365SMR000112320SR-01000389319SR-01000389319-1ST2418405ST50211285STK801816STR01861TC-020138TL8000267TRA-0204940UNII-X954ZLL2RDVXIXUWQIVKSKSA-UHFFFAOYSA-NWLN: T66 BOVJ EQX954ZLL2RDZ56922074ZINC18154848ZINC96006086hydroxychromone
Cross References
Trusted external identifiers retained for this final record.
Cas
1076-38-6127-41-324190-29-2
Hit
C0715
Herb
HBIN004184HBIN009866HBIN015565HBIN048930HBIN046768HBIN010532
Npass
NPC137923NPC141068
Tcmid
9942
Tcmsp
MOL001509MOL001707MOL003872MOL010787
Sym Map
SMIT03914SMIT04078SMIT05881SMIT15827SMIT11781
Tcm Id
14398143991530515306153071530815309
Pub Chem
5468293054985211550720
Tcmbank
TCMBANKIN010016TCMBANKIN035993TCMBANKIN060028TCMBANKIN033411TCMBANKIN056130TCMBANKIN058369
Etcm Ingredient
24190-29-2IononeTrans-ionone4-Hydroxycoumarin
Itcmdb Generated
ITX-INGREDIENT-1534BB08B0AEITX-INGREDIENT-4A13D22A6192ITX-INGREDIENT-9066CD485F65ITX-INGREDIENT-D695BB56CB5BITX-INGREDIENT-88A6137323FFITX-INGREDIENT-3BE597A8664EITX-INGREDIENT-F9F20C8489FC
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.25162
Jx
2.50638
Jy
2.62725
Bic
0.77978
Cic
0.33333
Phi
1.53198
Sic
0.90701
Log D
0.659
Sc 0
12
Sc 1
13
Sc 2
18
Type
Other ingredients
Alog P
1.362
Chi 0
8.55204
Chi 1
5.77085
Chi 2
5.26225
In Ch I
InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+/t12-/m0/s1InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H
Mol Wt
162.144192.302
Pmi X
47.4769
Cas Id
24190-29-2
Energy
17.6
Sc 3 C
4
Sc 3 P
23
Smiles
CC1=CCCC(C1C=CC(=O)C)(C)C
Zagreb
62
Chi 3 C
0.82712
Chi 3 P
4.17804
Chi V 0
6.15046
Chi V 1
3.49067
Chi V 2
2.44683
Kappa 1
8.59171
Kappa 2
3.39506
Kappa 3
1.70132
Mol Log P
1.4985999999999993.514100000000003
Sc 3 Ch
0
Version
v1v1,v2
Alog P Mr
43.229
Chi 3 Ch
0
Dipole X
-2.25839
Dipole Y
0.53385
Dipole Z
0.00021
Iac Mean
1.45914
In Ch Ikey
UZFLPKAIBPNNCA-GUOLPTJISA-NVXIXUWQIVKSKSA-UHFFFAOYSA-N
Is Chiral
0
Ob Score
21.67254921.6725493221.67343.91571943.9157192543.91664.3487329664.349
Suppress
0
Tcm Name
木香
Admet Bbb
-0.478
Chi V 3 C
0.24375
Chi V 3 P
1.62813
Es Sum D O
10.777
Es Sum T N
0
E Adj Equ
126.279
E Adj Mag
186.117
Hba Count
2
Hbd Count
1
Iac Total
26.2647
Jurs Rasa
0.5905
Jurs Rncg
0.32849
Jurs Rncs
14.9234
Jurs Rpcg
0.52979
Jurs Rpcs
4.86245
Jurs Rpsa
0.40949
Jurs Sasa
301.856
Jurs Tasa
178.246
Jurs Tpsa
123.61
Num Atoms
12
Num Bonds
13
Num Rings
2
Shadow Xy
45.6936
Shadow Xz
25.1504
Shadow Yz
20.2814
Shadow Nu
2.72666
Tcm Name2
MU XIANG
V Adj Equ
98.1059
V Adj Mag
122.211
Mol2 Path
/TCM_database/2007_3d_all/11122.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
2.32062
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
9.292
Es Sum Ss O
4.826
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.21265
Kappa 2 Am
2.54882
Kappa 3 Am
1.18846
Num Hdonors
01
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.83
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.958
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.057
Es Sum Dss C
-0.576
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-184.958
Jurs Dpsa 3
46.5635
Jurs Fnsa 1
0.80636
Jurs Fnsa 2
-0.88363
Jurs Fnsa 3
-0.13619
Jurs Fpsa 1
0.19363
Jurs Fpsa 2
0.10711
Jurs Fpsa 3
0.01807
Jurs Pnsa 1
243.407
Jurs Pnsa 2
-266.729
Jurs Pnsa 3
-41.1079
Jurs Ppsa 1
58.4493
Jurs Ppsa 3
5.45558
Jurs Wnsa 1
73.474
Jurs Wnsa 2
-80.5138
Jurs Wnsa 3
-12.4087
Jurs Wpsa 1
17.6433
Jurs Wpsa 3
1.6468
Num Pi Bonds
0
Tcm Name En
Common Aucklandia (Costustoot)
Admet Psa 2 D
47.046
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
1
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
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
1
Admet Alog P98
1.362
Admet Ext Ppb
0.511854
Drug Likeness
0.4830.597
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
Es Count S Ch3
0
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
13
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
11
Organic Count
12
Rad Of Gyration
2.01833
Shadow Xyfrac
0.64266
Shadow Xzfrac
0.79787
Shadow Yzfrac
0.77777
Strain Energy
18.33
Es Count Ss Ch2
0
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
162.032
Molecular Sasa
315.522
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.27088
Shadow Ylength
7.66923
Shadow Zlength
3.40008
Admet Bbb Level
2
Isomeric Smiles
C1=CC=C2C(=C1)C(=CC(=O)O2)OCC1=CCCC([C@H]1/C=C/C(=O)C)(C)C
Molecular Savol
282.33
Molecule Weight
162.15192.33
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.92725
Admet Solubility
-1.914
Canonical Smiles
C1=CC=C2C(=C1)C(=CC(=O)O2)OCC1=CCCC(C1C=CC(=O)C)(C)C
Herb Alias Names
(r)-alpha-ionone[R-(E)]-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one(R)-(E)-4,7-Megastigmadien-9-one(3E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one(R-(E))-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one(+)-alpha-Ionone(r)-(+)-alpha-ionone(+)-(6R)-alpha-IononeSCHEMBL5591019
Minimized Energy
-0.73
Molecular Weight
192.150
Molecular Volume
113.53
Molecular Weight
192.3192.3 g/mol
Molecule Formula
C13H20O
Num Macro Chains
0
Molecular Formula
C13H20O
Molecular Formula
C13H20O
Molecular Formula
C13H20OC9H6O3
Num Rotatable Bonds
02
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
12
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.542
Admet Ext Hepatotoxic
0.964965
Admet Unknown Alog P98
0
Molecular Surface Area
150.85
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.269
Admet Ext Ppb Applicability#Md
11.0819
Fda Maximum Daily Dose (Fdamdd)
0.638
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.1165
Admet Ext Ppb Applicability#Mdpvalue
0.444277
Molecular Fractional Polar Surface Area
0.308
Admet Ext Hepatotoxic Applicability#Md
10.4928
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.098419
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.02738
Quantitative Estimate Of Drug Likeness（Qed）
0.610