Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 4Herb: 12Ingredient: 1Reference: 6Target: 12Links: 34
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18004
- Core Entity Id
- 23188
- Source Entity Count
- 1
- Preferred Name
- Embelin
- Name En
- Pubchem Id
- 3218
- Smiles Canonical
- CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
- Molecular Formula
- C17H26O4
- Molecular Weight
- 294.3910
- Inchikey
- IRSFLDGTOHBADP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3
- Isomeric Smiles
- CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
- Cas Id
- 550-24-3
- Ob Score
- 37.7180
- Mol Logp
- 4.3131
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.4650
- Polar Surface Area
- 74.5900
- Molecular Volume
- 256.5600
- Alogp
- 4.6200
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Embelin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Embelin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Embelin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Embelin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Embelin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,4-dione, 2,5-dihydroxy-3-undecyl-
Role
alias
Source
TCMBank
Preferred
No
Name
2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3-undecyl-
Role
alias
Source
TCMBank
Preferred
No
Name
2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3-undecyl- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
2,5-Dihydroxy-3-undecyl-1,4-benzoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-Dihydroxy-3-undecyl-1,4-benzoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-Dihydroxy-3-undecyl-2,5-cyclohexadiene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-Dihydroxy-3-undecyl-2,5-cyclohexadiene-1,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
2,5-Dihydroxy-3-undecyl-2,5-cyclohexadiene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-Dihydroxy-3-undecyl-[1,4]benzoquinone
Role
alias
Source
TCMBank
Preferred
No
Name
2,5-Dihydroxy-3-undecyl-p-benzoquinone
Role
alias
Source
TCMBank
Preferred
No
Name
2,5-Dihydroxy-3-undecyl-p-benzoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-Dihydroxy-3-undecyl-p-benzoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-dihydroxy-3-undecyl-1,4-benzochinon
Role
alias
Source
TCMBank
Preferred
No
Name
2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-08-00-02769 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4CH-024635
Role
alias
Source
TCMBank
Preferred
No
Name
550-24-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
550-24-3
Role
alias
Source
HERB_v2
Preferred
No
Name
550-24-3
Role
alias
Source
TCMBank
Preferred
No
Name
AC-542/20644009
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1FFT
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6BUE
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-009914
Role
alias
Source
TCMBank
Preferred
No
Name
AK115155
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS016010144
Role
alias
Source
TCMBank
Preferred
No
Name
Apoptosis Activator III, Embelin
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50078850
Role
alias
Source
TCMBank
Preferred
No
Name
BIDD:ER0529
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1885786
Role
alias
Source
TCMBank
Preferred
No
Name
BS0074
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_003531
Role
alias
Source
TCMBank
Preferred
No
Name
C-52730
Role
alias
Source
TCMBank
Preferred
No
Name
C10342
Role
alias
Source
TCMBank
Preferred
No
Name
C17H26O4
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-39906
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:4778
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4778
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4778
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL221137
Role
alias
Source
TCMBank
Preferred
No
Name
CS-1879
Role
alias
Source
TCMBank
Preferred
No
Name
D05HSW
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID80203537
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_006597
Role
alias
Source
TCMBank
Preferred
No
Name
E1406_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 208-979-8
Role
alias
Source
TCMBank
Preferred
No
Name
Embelic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Embelic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Embelic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Embelin, >=98% (HPLC), powder
Role
alias
Source
TCMBank
Preferred
No
Name
Embelin, Embelia ribes
Role
alias
Source
TCMBank
Preferred
No
Name
Emberine
Role
alias
Source
HERB_v2
Preferred
No
Name
Emberine
Role
alias
Source
TCMBank
Preferred
No
Name
Emberine
Role
alias
Source
itcmdb_public
Preferred
No
Name
FT-0712499
Role
alias
Source
TCMBank
Preferred
No
Name
HMS1922B07
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2271A03
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3268N13
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3652J16
Role
alias
Source
TCMBank
Preferred
No
Name
HSCI1_000123
Role
alias
Source
TCMBank
Preferred
No
Name
HY-17473
Role
alias
Source
TCMBank
Preferred
No
Name
IRSFLDGTOHBADP-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
KB-225927
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001541
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001993
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004561
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_007129
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002783
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002240
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001993
Role
alias
Source
TCMBank
Preferred
No
Name
LS-40347
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-1558476181
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00016369
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000563189
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-165-323
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017248-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017248-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017248-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017248-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017248-05
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017248-06
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017248-07
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017248-08
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017248-10
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017248-12!2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00025359-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00025359-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00025359-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00025359-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00025359-05
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_042031
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 91874
Role
alias
Source
TCMBank
Preferred
No
Name
Potassium embelate
Role
alias
Source
HERB_v2
Preferred
No
Name
Potassium embelate
Role
alias
Source
itcmdb_public
Preferred
No
Name
S7025
Role
alias
Source
TCMBank
Preferred
No
Name
SBB005949
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL148744
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066817.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SHC6U8F5ER
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000470851
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1504074
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000597536
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000597536-1
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000597536-3
Role
alias
Source
TCMBank
Preferred
No
Name
ST057212
Role
alias
Source
TCMBank
Preferred
No
Name
ST24038748
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000501
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001931
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001760
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000620
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001513
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00137
Role
alias
Source
TCMBank
Preferred
No
Name
Tocris-2156
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-SHC6U8F5ER
Role
alias
Source
TCMBank
Preferred
No
Name
V0365
Role
alias
Source
TCMBank
Preferred
No
Name
XIAP inhibitor, Embelin
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1531764
Role
alias
Source
TCMBank
Preferred
No
Name
embelin
Role
alias
Source
TCMBank
Preferred
No
Name
p-Benzoquinone, 2,5-dihydroxy-3-undecyl-
Role
alias
Source
TCMBank
Preferred
No
Name
p-Benzoquinone,5-dihydroxy-3-undecyl-
Role
alias
Source
TCMBank
Preferred
No
Name
紫金牛;铁仔;威灵仙;多痕密花树;粗壮酸藤子;咸酸蔃;硃砂根;马桂花;紫金牛科;蜡烛果;醋液卖米花数;有色紫金牛;小头铁仔;齿叶铁仔;巴贝酸藤子;山花蜜华数;硃砂根;矮紫金牛;铁仔
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZI JIN NIU;TIE ZI;Connarus ritchiei;WEI LING XIAN;Rapanea sp;CU ZHUANG SUAN TENG ZI;XIAN SUAN QIANG;ZHU SHA GEN;MA GUI HUA;Embelia kilimandscharica (Myrsinaceae);LA ZHU GUO;CU YE MAI MI HUA SHU;YOU SE ZI JIN NIU;XIAO TOU TIE ZI;CHI YE TIE ZI;BA BEI SUAN TENG ZI;SAN HUA MI HUA SHU;ZHU SHA GEN;AI ZI JIN NIU;TIE ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Ardisia;African Myrsine;Chinese Clematis;Robost Embelia*;Whiteflower Embelia;CoraI Ardisia;Manynerve Embelia ;Corniculate Aegiceras;Rough-veined Rapanea*;Colorate Ardisia*;Capitellate Myrsine*;Serrate-leaf Myrsine;Umbellate Rapanea*;Coral Ardisia;African Myrsine;Low Ardisia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,4-dione, 2,5-dihydroxy-3-undecyl-2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3-undecyl-2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3-undecyl- (9CI)2,5-Dihydroxy-3-undecyl-1,4-benzoquinone2,5-Dihydroxy-3-undecyl-2,5-cyclohexadiene-1,4-dione2,5-Dihydroxy-3-undecyl-[1,4]benzoquinone2,5-Dihydroxy-3-undecyl-p-benzoquinone2,5-dihydroxy-3-undecyl-1,4-benzochinon2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione4-08-00-02769 (Beilstein Handbook Reference)4CH-024635550-24-3AC-542/20644009AC1L1FFTAC1Q6BUEAIDS-009914AK115155AKOS016010144Apoptosis Activator III, EmbelinBDBM50078850BIDD:ER0529BRN 1885786BS0074BSPBio_003531C-52730C10342C17H26O4CCG-39906CHEBI:4778CHEMBL221137CS-1879D05HSWDTXSID80203537DivK1c_006597E1406_SIGMAEINECS 208-979-8Embelic acidEmbelin, >=98% (HPLC), powderEmbelin, Embelia ribesEmberineFT-0712499HMS1922B07HMS2271A03HMS3268N13HMS3652J16HSCI1_000123HY-17473IRSFLDGTOHBADP-UHFFFAOYSA-NKB-225927KBio1_001541KBio2_001993KBio2_004561KBio2_007129KBio3_002783KBioGR_002240KBioSS_001993LS-40347MCULE-1558476181MFCD00016369MLS000563189MolPort-000-165-323NCGC00017248-01NCGC00017248-02NCGC00017248-03NCGC00017248-04NCGC00017248-05NCGC00017248-06NCGC00017248-07NCGC00017248-08NCGC00017248-10NCGC00017248-12!2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dioneNCGC00025359-01NCGC00025359-02NCGC00025359-03NCGC00025359-04NCGC00025359-05NCI60_042031NSC 91874Potassium embelateS7025SBB005949SCHEMBL148744SDCCGMLS-0066817.P001SHC6U8F5ERSMR000470851SPECTRUM1504074SR-01000597536SR-01000597536-1SR-01000597536-3ST057212ST24038748SpecPlus_000501Spectrum3_001931Spectrum4_001760Spectrum5_000620Spectrum_001513TNP00137Tocris-2156UNII-SHC6U8F5ERV0365XIAP inhibitor, EmbelinZINC1531764p-Benzoquinone, 2,5-dihydroxy-3-undecyl-p-Benzoquinone,5-dihydroxy-3-undecyl-紫金牛;铁仔;威灵仙;多痕密花树;粗壮酸藤子;咸酸蔃;硃砂根;马桂花;紫金牛科;蜡烛果;醋液卖米花数;有色紫金牛;小头铁仔;齿叶铁仔;巴贝酸藤子;山花蜜华数;硃砂根;矮紫金牛;铁仔ZI JIN NIU;TIE ZI;Connarus ritchiei;WEI LING XIAN;Rapanea sp;CU ZHUANG SUAN TENG ZI;XIAN SUAN QIANG;ZHU SHA GEN;MA GUI HUA;Embelia kilimandscharica (Myrsinaceae);LA ZHU GUO;CU YE MAI MI HUA SHU;YOU SE ZI JIN NIU;XIAO TOU TIE ZI;CHI YE TIE ZI;BA BEI SUAN TENG ZI;SAN HUA MI HUA SHU;ZHU SHA GEN;AI ZI JIN NIU;TIE ZIJapanese Ardisia;African Myrsine;Chinese Clematis;Robost Embelia*;Whiteflower Embelia;CoraI Ardisia;Manynerve Embelia ;Corniculate Aegiceras;Rough-veined Rapanea*;Colorate Ardisia*;Capitellate Myrsine*;Serrate-leaf Myrsine;Umbellate Rapanea*;Coral Ardisia;African Myrsine;Low Ardisia*
Cross References
Trusted external identifiers retained for this final record.
Cas
550-24-3
Hit
C0040
Herb
HBIN025026
Npass
NPC143168
Tcmid
6766
Tcmsp
MOL005235
Sym Map
SMIT07020SMIT15236
Tcm Id
10484104901565416190166741812419866199882250122502225032252246389880
Pub Chem
3218
Tcmbank
TCMBANKIN000067TCMBANKIN050693
Etcm Ingredient
Embelin
Itcmdb Generated
ITX-INGREDIENT-5A413A4A10DEITX-INGREDIENT-BD64F6466FF5
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.05898
Jx
2.14044
Jy
2.20729
Bic
0.65871
Cic
1.33333
Phi
8.163
Sic
0.69643
Log D
3.215
Sc 0
21
Sc 1
21
Sc 2
26
Alog P
4.62
Chi 0
15.6649
Chi 1
10.0746
Chi 2
8.18945
In Ch I
InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3
Mol Wt
294.391
Pmi X
76.7322
Cas Id
550-24-3
Energy
3.53
Sc 3 C
5
Sc 3 P
31
Smiles
CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
Zagreb
94
Chi 3 C
0.99238
Chi 3 P
6.5304
Chi V 0
12.8593
Chi V 1
7.99347
Chi V 2
5.62854
Kappa 1
19.0476
Kappa 2
10.6805
Kappa 3
6.74297
Mol Log P
4.313100000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
84.832
Chi 3 Ch
0
Dipole X
1.67087
Dipole Y
-14.3283
Dipole Z
-1e-05
Iac Mean
1.30568
In Ch Ikey
IRSFLDGTOHBADP-UHFFFAOYSA-N
Is Chiral
0
Ob Score
37.71837.7181167137.718117
Suppress
1
Tcm Name
紫金牛;铁仔;威灵仙;多痕密花树;粗壮酸藤子;咸酸蔃;硃砂根;马桂花;紫金牛科;蜡烛果;醋液卖米花数;有色紫金牛;小头铁仔;齿叶铁仔;巴贝酸藤子;山花蜜华数;硃砂根;矮紫金牛;铁仔
Admet Bbb
0.068
Chi V 3 C
0.31879
Chi V 3 P
3.82411
Es Sum D O
22.983
Es Sum T N
0
E Adj Equ
230.79
E Adj Mag
296.423
Hba Count
2
Hbd Count
2
Iac Total
61.3674
Jurs Rasa
0.67921
Jurs Rncg
0.19278
Jurs Rncs
9.29545
Jurs Rpcg
0.29183
Jurs Rpcs
2.04411
Jurs Rpsa
0.32078
Jurs Sasa
552.954
Jurs Tasa
375.573
Jurs Tpsa
177.381
Num Atoms
21
Num Bonds
21
Num Rings
1
Shadow Xy
92.4344
Shadow Xz
59.24
Shadow Yz
22.7803
Shadow Nu
6.04256
Tcm Name2
ZI JIN NIU;TIE ZI;Connarus ritchiei;WEI LING XIAN;Rapanea sp;CU ZHUANG SUAN TENG ZI;XIAN SUAN QIANG;ZHU SHA GEN;MA GUI HUA;Embelia kilimandscharica (Myrsinaceae);LA ZHU GUO;CU YE MAI MI HUA SHU;YOU SE ZI JIN NIU;XIAO TOU TIE ZI;CHI YE TIE ZI;BA BEI SUAN TENG ZI;SAN HUA MI HUA SHU;ZHU SHA GEN;AI ZI JIN NIU;TIE ZI
V Adj Equ
200.089
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/2704.mol2
Reference
6, 658, 1521, 4244, 5369
Chi V 3 Ch
0
Dipole Mag
14.4254
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
18.927
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.7906
Kappa 2 Am
9.63557
Kappa 3 Am
5.93743
Num Hdonors
2
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
2
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
0.775
Es Sum Dss C
-2.312
Es Sum S Ch3
2.202
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-426.878
Jurs Dpsa 3
76.3534
Jurs Fnsa 1
0.88599
Jurs Fnsa 2
-1.64101
Jurs Fnsa 3
-0.12761
Jurs Fpsa 1
0.114
Jurs Fpsa 2
0.08359
Jurs Fpsa 3
0.01048
Jurs Pnsa 1
489.916
Jurs Pnsa 2
-907.399
Jurs Pnsa 3
-70.5579
Jurs Ppsa 1
63.0383
Jurs Ppsa 3
5.79557
Jurs Wnsa 1
270.901
Jurs Wnsa 2
-501.75
Jurs Wnsa 3
-39.0153
Jurs Wpsa 1
34.8573
Jurs Wpsa 3
3.20468
Num Pi Bonds
0
Tcm Name En
Japanese Ardisia;African Myrsine;Chinese Clematis;Robost Embelia*;Whiteflower Embelia;CoraI Ardisia;Manynerve Embelia ;Corniculate Aegiceras;Rough-veined Rapanea*;Colorate Ardisia*;Capitellate Myrsine*;Serrate-leaf Myrsine;Umbellate Rapanea*;Coral Ardisia;African Myrsine;Low Ardisia*
Admet Psa 2 D
76.232
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
10.755
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
4
Num H Donors
2
Admet Alog P98
4.62
Admet Ext Ppb
-0.594588
Drug Likeness
0.465
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
1
Es Count Dss C
5
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
4
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
6
Organic Count
21
Rad Of Gyration
4.39515
Shadow Xyfrac
0.52228
Shadow Xzfrac
0.84789
Shadow Yzfrac
0.77777
Strain Energy
3.38
Es Count Ss Ch2
10
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
294.183
Molecular Sasa
541.113
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.5469
Shadow Ylength
8.61347
Shadow Zlength
3.40036
Admet Bbb Level
1
Isomeric Smiles
CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
Molecular Savol
466.398
Molecule Weight
294.43
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.30154
Admet Solubility
-3.69
Canonical Smiles
CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
Herb Alias Names
550-24-3Embelic acid2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dioneEmberine2,5-Dihydroxy-3-undecyl-1,4-benzoquinone2,5-Dihydroxy-3-undecyl-p-benzoquinone2,5-Dihydroxy-3-undecyl-2,5-cyclohexadiene-1,4-dioneCHEBI:4778Potassium embelate
Minimized Energy
0.15
Molecular Weight
294.180
Molecular Volume
256.56
Molecular Weight
294.39
Molecule Formula
C17H26O4
Num Macro Chains
0
Molecular Formula
C17H26O4
Molecular Formula
C17H26O4
Molecular Formula
C17H26O4
Num Rotatable Bonds
10
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
21
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
7020.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
10
Molecular Polar Sasa
141.333
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-5.407
Admet Ext Hepatotoxic
-11.3047
Admet Unknown Alog P98
0
Molecular Surface Area
328.52
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
74.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.261
Admet Ext Ppb Applicability#Md
10.7412
Fda Maximum Daily Dose (Fdamdd)
0.032
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.69124
Admet Ext Ppb Applicability#Mdpvalue
0.620856
Molecular Fractional Polar Surface Area
0.227
Admet Ext Hepatotoxic Applicability#Md
9.45002
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.510574
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.25073
Quantitative Estimate Of Drug Likeness（Qed）
0.236