Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 3Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 40787
- Core Entity Id
- 83798
- Source Entity Count
- 1
- Preferred Name
- 6-octen-1-ol,3,7-dimethyl-,acetate
- Name En
- Pubchem Id
- 6708682
- Smiles Canonical
- CC(=O)OCC[C@@H](C)CCC=C(C)C
- Molecular Formula
- C12H22O2
- Molecular Weight
- 198.3060
- Inchikey
- JOZKFWLRHCDGJA-LLVKDONJSA-N
- Inchi
- InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3
- Isomeric Smiles
- CC(CCC=C(C)C)CCOC(=O)C
- Cas Id
- 150-84-5
- Ob Score
- 22.6800
- Mol Logp
- 3.3221
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4830
- Polar Surface Area
- 26.3000
- Molecular Volume
- 194.1300
- Alogp
- 3.4280
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
[(3R)-3,7-Dimethyloct-6-Enyl] Acetate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
[(3S)-3,7-Dimethyloct-6-Enyl] Acetate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
6-octen-1-ol,3,7-dimethyl-,acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-octen-1-ol,3,7-dimethyl-,acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Citronellyl Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[(3R)-3,7-Dimethyloct-6-Enyl] Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[(3S)-3,7-Dimethyloct-6-Enyl] Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[(3S)-3,7-dimethyloct-6-enyl] acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
[(3S)-3,7-dimethyloct-6-enyl] acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(3r)-3,7-dimethyloct-6-enyl] acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
[(3r)-3,7-dimethyloct-6-enyl] acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
[(3s)-3,7-dimethyloct-6-enyl] acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
[(3s)-3,7-dimethyloct-6-enyl] acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
citronellyl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
五味子(北五味子);生姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
茵陈;花椒;香橼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia scoparia;Zanthoxylum bungeanum;Citrus medica L
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
WU WEI ZI;SHENG JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese MagnoIiavine;Fresh Common Ginger
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Virgate wormwood herb;Pricklyash peel;XIANG YUAN
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-3,7-Dimethyloct-6-enyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-3,7-Dimethyloct-6-enyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-3,7-Dimethyloct-6-enyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R)-3,7-DIMETHYLOCT-6-EN-1-YL ACETATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-3,7-DIMETHYLOCT-6-EN-1-YL ACETATE
Role
alias
Source
HERB_v2
Preferred
No
Name
(?)-Citronellol acetate
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-3,7-Dimethyloct-6-en-1-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-3,7-Dimethyloct-6-en-1-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-3,7-Dimethyloct-6-enyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-3,7-Dimethyloct-6-enyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-citronellol acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-citronellol acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(s)-citronellyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
1-Acetoxy-3,7-dimethyloct-6-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Acetoxy-3,7-dimethyloct-6-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
150-84-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
150-84-5
Role
alias
Source
HERB_v2
Preferred
No
Name
20425-54-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
20425-54-1
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7-Dimethyl-6-octen-1-ol acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7-Dimethyl-6-octen-1-ol acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7-Dimethyl-6-octen-1-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7-Dimethyl-6-octen-1-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7-Dimethyloct-6-en-1-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7-Dimethyloct-6-en-1-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Octen-1-ol, 3,7-dimethyl-, 1-acetate, (3R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Octen-1-ol, 3,7-dimethyl-, 1-acetate, (3R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Octen-1-ol, 3,7-dimethyl-, 1-acetate, (3S)-
Role
alias
Source
TCMBank
Preferred
No
Name
6-Octen-1-ol, 3,7-dimethyl-, 1-acetate, (3S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Octen-1-ol, 3,7-dimethyl-, 1-acetate, (3S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Octen-1-ol, 3,7-dimethyl-, acetate, (3S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Octen-1-ol, 3,7-dimethyl-, acetate, (3S)-
Role
alias
Source
TCMBank
Preferred
No
Name
6-Octen-1-ol, 3,7-dimethyl-, acetate, (3S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Octen-1-ol, 3,7-dimethyl-, acetate, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Octen-1-ol, 3,7-dimethyl-, acetate, (R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Octen-1-ol,3,7-dimethyl-,acetate
Role
alias
Source
TCMBank
Preferred
No
Name
67601-05-2
Role
alias
Source
TCMBank
Preferred
No
Name
67601-05-2
Role
alias
Source
HERB_v2
Preferred
No
Name
67601-05-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
78RZL4H51H
Role
alias
Source
HERB_v2
Preferred
No
Name
78RZL4H51H
Role
alias
Source
TCMBank
Preferred
No
Name
78RZL4H51H
Role
alias
Source
itcmdb_public
Preferred
No
Name
9X45FJL446
Role
alias
Source
HERB_v2
Preferred
No
Name
9X45FJL446
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1OE5SZ
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-33256
Role
alias
Source
TCMBank
Preferred
No
Name
Acetic acid, citronellyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetic acid, citronellyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
BSPBio_003127
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-07629
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-32447
Role
alias
Source
TCMBank
Preferred
No
Name
Citronellol acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Citronellol acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Citronellol acetate, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Citronellol acetate, (R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Citronellol acetate, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Citronellol acetate, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
Citronellol acetate, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Citronellyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Citronellyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Citronellyl ethanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Citronellyl ethanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
DivK1c_006543
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 266-767-0
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 266-767-0
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 266-767-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
KBio1_001487
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001663
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004231
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006799
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002347
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002371
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001663
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066592.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000843
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM310030
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000447
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000692
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001344
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001874
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000468
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001183
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-78RZL4H51H
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-78RZL4H51H
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-78RZL4H51H
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-IZ420RT3OY component JOZKFWLRHCDGJA-NSHDSACASA-N
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01680438
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC02040946
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC2040946
Role
alias
Source
TCMBank
Preferred
No
Name
[(3R)-3,7-dimethyloct-6-enyl] acetate
Role
alias
Source
TCMBank
Preferred
No
Name
[(3R)-3,7-dimethyloct-6-enyl] ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(3S)-3,7-dimethyloct-6-enyl] acetate
Role
alias
Source
TCMBank
Preferred
No
Name
[(3S)-3,7-dimethyloct-6-enyl] ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid (r)-3,7-dimethyloct-6-enyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
acetic acid (r)-3,7-dimethyloct-6-enyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
acetic acid [(3R)-3,7-dimethyloct-6-enyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid [(3S)-3,7-dimethyloct-6-enyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
itronellol acetate
Role
alias
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27);17.温里药(11-13);5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal;interior-warming medicinal;qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.利水退黄药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and anti-icteric medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
[(3R)-3,7-Dimethyloct-6-Enyl] Acetate[(3S)-3,7-Dimethyloct-6-Enyl] AcetateCitronellyl Acetate五味子(北五味子);生姜茵陈;花椒;香橼Artemisia scoparia;Zanthoxylum bungeanum;Citrus medica LWU WEI ZI;SHENG JIANGChinese MagnoIiavine;Fresh Common GingerVirgate wormwood herb;Pricklyash peel;XIANG YUAN(-)-3,7-Dimethyloct-6-enyl acetate(3R)-3,7-DIMETHYLOCT-6-EN-1-YL ACETATE(?)-Citronellol acetate(R)-3,7-Dimethyloct-6-en-1-yl acetate(R)-3,7-Dimethyloct-6-enyl acetate(S)-citronellol acetate(s)-citronellyl acetate1-Acetoxy-3,7-dimethyloct-6-ene150-84-520425-54-13,7-Dimethyl-6-octen-1-ol acetate3,7-Dimethyl-6-octen-1-yl acetate3,7-Dimethyloct-6-en-1-yl acetate6-Octen-1-ol, 3,7-dimethyl-, 1-acetate, (3R)-6-Octen-1-ol, 3,7-dimethyl-, 1-acetate, (3S)-6-Octen-1-ol, 3,7-dimethyl-, acetate, (3S)-6-Octen-1-ol, 3,7-dimethyl-, acetate, (R)-67601-05-278RZL4H51H9X45FJL446AC1OE5SZAJ-33256Acetic acid, citronellyl esterBSPBio_003127CJ-07629CJ-32447Citronellol acetateCitronellol acetate, (R)-Citronellol acetate, (S)-Citronellyl ethanoateDivK1c_006543EINECS 266-767-0KBio1_001487KBio2_001663KBio2_004231KBio2_006799KBio3_002347KBioGR_002371KBioSS_001663SDCCGMLS-0066592.P001SPBio_000843SPECTRUM310030SpecPlus_000447Spectrum2_000692Spectrum3_001344Spectrum4_001874Spectrum5_000468Spectrum_001183UNII-78RZL4H51HUNII-IZ420RT3OY component JOZKFWLRHCDGJA-NSHDSACASA-NZINC01680438ZINC02040946ZINC2040946[(3R)-3,7-dimethyloct-6-enyl] ethanoate[(3S)-3,7-dimethyloct-6-enyl] ethanoateacetic acid (r)-3,7-dimethyloct-6-enyl esteracetic acid [(3R)-3,7-dimethyloct-6-enyl] esteracetic acid [(3S)-3,7-dimethyloct-6-enyl] esteritronellol acetate4.利水渗湿药(27-27);17.温里药(11-13);5.理气药(22-22)dampness-resolving medicinal;interior-warming medicinal;qi-regulating medicinal3.利水退黄药(5-5)water-draining and anti-icteric medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
150-84-5
Herb
HBIN009499HBIN009597HBIN012661HBIN020998HBIN031381
Npass
NPC206480NPC26628NPC289388
Tcmid
33703376940422
Tcmsp
MOL002455MOL004661
Sym Map
SMIT04685SMIT06544SMIT14700
Tcm Id
5602
Pub Chem
670868269999759017
Tcmbank
TCMBANKIN002330TCMBANKIN021406TCMBANKIN050591TCMBANKIN055445TCMBANKIN059355
Etcm Ingredient
[(3S)-3,7-dimethyloct-6-enyl] acetate
Itcmdb Generated
ITX-INGREDIENT-19BA97425C4EITX-INGREDIENT-399F8E0A6CCFITX-INGREDIENT-7799238A38CCITX-INGREDIENT-ECF14A11917B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.12808
Jx
3.32358
Jy
3.43985
Bic
0.80065
Cic
0.679260.67927
Phi
7.39572
Sic
0.82159
Log D
3.428
Sc 0
14
Sc 1
13
Sc 2
15
Type
Other ingredients
Alog P
3.428
Chi 0
10.9747
Chi 1
6.51974
Chi 2
5.75467
In Ch I
InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3/t11-/m0/s1InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3/t11-/m1/s1
Mol Wt
198.306
Pmi X
52.610352.6237
Cas Id
150-84-5
Energy
0.410.5
Sc 3 C
3
Sc 3 P
12
Smiles
C(OC([H])([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H])(=O)C([H])([H])[H]C([H])(=C(/C([H])([H])[H])\C([H])([H])[H])/C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])OC(=O)C([H])([H])[H]CC(CCC=C(C)C)CCOC(=O)C
Zagreb
56
37 Flag
37
Chi 3 C
1.10517
Chi 3 P
2.95679
Chi V 0
9.79962
Chi V 1
5.28769
Chi V 2
4.09271
C Count
12
Kappa 1
14
Kappa 2
8.31999
Kappa 3
11
Mol Log P
3.322100000000002
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
59.637
Chi 3 Ch
0
Dipole X
7.135497.13714
Dipole Y
2.367452.37512
Dipole Z
0.019390.02375
Iac Mean
1.19417
In Ch Ikey
JOZKFWLRHCDGJA-LLVKDONJSA-NJOZKFWLRHCDGJA-NSHDSACASA-NJOZKFWLRHCDGJA-UHFFFAOYSA-N
Is Chiral
0
Ob Score
22.6822.6803629422.68036345.5449259245.54492645.545
Suppress
0
Tcm Name
五味子(北五味子);生姜茵陈;花椒;香橼
Admet Bbb
0.49
Chi V 3 C
0.66068
Chi V 3 P
2.12802
Es Sum D O
10.496
Es Sum T N
0
E Adj Equ
114.009
E Adj Mag
147.207
Hba Count
2
Hbd Count
0
Iac Total
42.9903
Jurs Rasa
0.841120.84121
Jurs Rncg
0.30112
Jurs Rncs
5.61399
Jurs Rpcg
0.7661
Jurs Rpcs
7.03132
Jurs Rpsa
0.158780.15887
Jurs Sasa
432.731432.973
Jurs Tasa
363.98364.222
Jurs Tpsa
68.7512
Num Atoms
14
Num Bonds
13
Num Rings
0
Shadow Xy
63.672463.6729
Shadow Xz
46.582946.59
Shadow Yz
27.430927.4354
Shadow Nu
3.287273.28784
Tcm Name2
Artemisia scoparia;Zanthoxylum bungeanum;Citrus medica LWU WEI ZI;SHENG JIANG
V Adj Equ
110.675
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/1483.mol2/TCM_database/4.利水渗湿药(27-27)/3.利水退黄药(5-5)/茵陈/Artemisia scoparia/structure/citronellyl acetate.mol2;/TCM_database/5.理气药(22-22)/香橼/Citrus medica L/Structures/citronellyl acetate.mol2;/TCM_database/5.理气药(22-22)/香橼/Citrus medica L/Structures/citronellyl acetate.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
7.519577.52044
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
4.885
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.37
Kappa 2 Am
7.7442
Kappa 3 Am
10.37
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
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
2.252
Es Sum Dss C
1.193
Es Sum S Ch3
7.878
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-247.722-247.964
Jurs Dpsa 3
35.691435.6998
Jurs Fnsa 1
0.786230.78635
Jurs Fnsa 2
-0.82561-0.82574
Jurs Fnsa 3
-0.07157-0.07159
Jurs Fpsa 1
0.213640.21376
Jurs Fpsa 2
0.071850.07189
Jurs Fpsa 3
0.010880.01089
Jurs Pnsa 1
340.227340.468
Jurs Pnsa 2
-357.267-357.52
Jurs Pnsa 3
-30.9779-30.9862
Jurs Ppsa 1
92.5045
Jurs Ppsa 3
4.71352
Jurs Wnsa 1
147.227147.413
Jurs Wnsa 2
-154.6-154.797
Jurs Wnsa 3
-13.4051-13.4162
Jurs Wpsa 1
40.029640.0519
Jurs Wpsa 3
2.039682.04082
Num Pi Bonds
0
Tcm Name En
Chinese MagnoIiavine;Fresh Common GingerVirgate wormwood herb;Pricklyash peel;XIANG YUAN
Level1 Name
4.利水渗湿药(27-27);17.温里药(11-13);5.理气药(22-22)
Level2 Name
3.利水退黄药(5-5)
Admet Psa 2 D
26.23
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.83
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.629
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
3.428
Admet Ext Ppb
-1.7196
Drug Likeness
0.483
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
2
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
2
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
0
Organic Count
14
Rad Of Gyration
3.754463.75449
Shadow Xyfrac
0.53637
Shadow Xzfrac
0.74684
Shadow Yzfrac
0.75974
Strain Energy
1.942.06
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
198.162
Molecular Sasa
429.417
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.320214.3204
Shadow Ylength
8.289558.28958
Shadow Zlength
4.355554.35625
Level1 Name En
dampness-resolving medicinal;interior-warming medicinal;qi-regulating medicinal
Level2 Name En
water-draining and anti-icteric medicinal
Admet Bbb Level
1
Isomeric Smiles
CC(CCC=C(C)C)CCOC(=O)CC[C@@H](CCC=C(C)C)CCOC(=O)CC[C@H](CCC=C(C)C)CCOC(=O)C
Molecular Savol
367.33
Molecule Weight
198.34
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.51719
Admet Solubility
-3.297
Canonical Smiles
CC(CCC=C(C)C)CCOC(=O)C
Herb Alias Names
20425-54-1Citronellol acetate, (R)-(R)-3,7-Dimethyloct-6-enyl acetate6-Octen-1-ol, 3,7-dimethyl-, acetate, (R)-6-Octen-1-ol, 3,7-dimethyl-, 1-acetate, (3R)-9X45FJL446(R)-3,7-Dimethyloct-6-en-1-yl acetateacetic acid (r)-3,7-dimethyloct-6-enyl ester(3R)-3,7-DIMETHYLOCT-6-EN-1-YL ACETATE
Minimized Energy
-1.53-1.56
Molecular Weight
198.160
Molecular Volume
194.13194.48
Molecular Weight
198.3198.3 g/mol198.302
Molecule Formula
C12H22O2
Num Macro Chains
0
Molecular Formula
C12H22O2
Molecular Formula
C12H22O2
Molecular Formula
C12H22O2
Num Rotatable Bonds
6
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
14
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
7
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.444
Admet Ext Hepatotoxic
-13.1608
Admet Unknown Alog P98
0
Molecular Surface Area
258.34
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
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.115
Admet Ext Ppb Applicability#Md
8.99836
Fda Maximum Daily Dose (Fdamdd)
0.019
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.0164
Admet Ext Ppb Applicability#Mdpvalue
0.996766
Molecular Fractional Polar Surface Area
0.101
Admet Ext Hepatotoxic Applicability#Md
8.09218
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002845
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.860311
Quantitative Estimate Of Drug Likeness（Qed）
0.483