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
- 27517
- Core Entity Id
- 33772
- Source Entity Count
- 1
- Preferred Name
- Neryl,acetate
- Name En
- Pubchem Id
- 1549025
- Smiles Canonical
- CC(=O)OC/C=C(/C)CCC=C(C)C
- Molecular Formula
- C12H20O2
- Molecular Weight
- 196.2900
- Inchikey
- HIGQPQRQIQDZMP-FLIBITNWSA-N
- Inchi
- InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8-
- Isomeric Smiles
- CC(=CCC/C(=C\COC(=O)C)/C)C
- Cas Id
- 141-12-8
- Ob Score
- 39.5039
- Mol Logp
- 3.2422
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4980
- Polar Surface Area
- 26.3000
- Molecular Volume
- 184.8700
- Alogp
- 3.3130
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nerol acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Neryl Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Neryl acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neryl acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
neryl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
neryl,acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
枳壳
Role
TCM_name
Source
TCMBank
Preferred
No
Name
胡荽
Role
TCM_name
Source
TCMBank
Preferred
No
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Zanthoxylum schinifolium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Coriandrum sativum L.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
ZHI KE
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E)-3,7-Dimethyl-2,6-octadienyl acetate #
Role
alias
Source
TCMBank
Preferred
No
Name
(2E)-3,7-dimethylocta-2,6-dien-1-yl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z)-3,7-Dimethylocta-2,6-dien-1-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2Z)-3,7-Dimethylocta-2,6-dien-1-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(2Z)-3,7-dimethyl-2,6-octadien-1-yl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3,7-Dimethyl-2,6-octadien-1-yl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3,7-Dimethylocta-2,6-dien-1-yl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-3,7-Dimethylocta-2,6-dien-1-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-3,7-Dimethylocta-2,6-dien-1-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
1,6-Octadiene, 7-methyl-3-methylene-, acetylated
Role
alias
Source
TCMBank
Preferred
No
Name
1-Octanol, 3,7-dimethyl-, 1-acetate, tetradehydro deriv.
Role
alias
Source
TCMBank
Preferred
No
Name
1-Octanol, 3,7-dimethyl-, acetate, tetradehydro deriv.
Role
alias
Source
TCMBank
Preferred
No
Name
105-87-3
Role
alias
Source
TCMBank
Preferred
No
Name
130396-84-8
Role
alias
Source
TCMBank
Preferred
No
Name
130396-85-9
Role
alias
Source
TCMBank
Preferred
No
Name
141-12-8
Role
alias
Source
HERB_v2
Preferred
No
Name
141-12-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
141-12-8
Role
alias
Source
TCMBank
Preferred
No
Name
16409-44-2
Role
alias
Source
TCMBank
Preferred
No
Name
166243_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
173495_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
2, 3,7-dimethyl-, acetate, trans-
Role
alias
Source
TCMBank
Preferred
No
Name
2, 3,7-dimethyl-, acetate,(E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Dimethyl-2,6-octadiene-8-yl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Octadien-1-ol, 3,7-dimethyl-, 1-acetate, (2E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Octadien-1-ol, 3,7-dimethyl-, acetate
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (2E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (2Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Octadien-1-ol, 3,7-dimethyl-, acetate, trans-
Role
alias
Source
TCMBank
Preferred
No
Name
2-02-00-00153 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
3, 6-octadienyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-Dimethyl-2,6-octadien-1-ol acetate
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-Dimethyl-2,6-octadien-1-yl acetate, cis-
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-Dimethyl-2,6-octadien-1-yl ethanoate, cis-
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-Dimethyl-2,6-octadien-1-yl ethanoate, trans-
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-Dimethyl-2,6-octadien-1-ylacetic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-Dimethyl-2,6-octadienyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-Dimethyl-2,6-octadienyl acetate, (Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-Dimethyl-2,6-octadienyl acetate, mixture of isomers, >97.0% (sum of isomers, GC)
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-Dimethyl-2-trans, 6-octadienyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-Dimethyl-2E,6-octadienyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-Dimethylocta-2,6-dienyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-Dimethyloctyl acetate, tetradehydro derivative
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-dimethyl-2,6-octadien-1-yl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-dimethylocta-2,6-dien-1-yl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-dimethylocta-2,6-dienyl ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
33843-18-4
Role
alias
Source
TCMBank
Preferred
No
Name
3W81YG7P9R
Role
alias
Source
TCMBank
Preferred
No
Name
4-02-00-00204 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
45896_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
45897_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
46015_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
68311-13-7
Role
alias
Source
TCMBank
Preferred
No
Name
68412-04-4
Role
alias
Source
TCMBank
Preferred
No
Name
8022-83-1
Role
alias
Source
TCMBank
Preferred
No
Name
AC1LU7NR
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q65TG
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-00207
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-35817
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015837938
Role
alias
Source
TCMBank
Preferred
No
Name
AN-22398
Role
alias
Source
TCMBank
Preferred
No
Name
Acetic acid geraniol ester
Role
alias
Source
TCMBank
Preferred
No
Name
Acetic acid geranyl
Role
alias
Source
TCMBank
Preferred
No
Name
Acetic acid, geranyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50037025
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1722814
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1722815
Role
alias
Source
TCMBank
Preferred
No
Name
Bay pine (oyster) oil
Role
alias
Source
TCMBank
Preferred
No
Name
C09861
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-105-87-3
Role
alias
Source
TCMBank
Preferred
No
Name
CC-35196
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 877
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:5331
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:88568
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1369384
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-05234
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-24102
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_654
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_20654
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_75714
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID0020654
Role
alias
Source
TCMBank
Preferred
No
Name
EC 203-341-5
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 203-341-5
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 205-459-2
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 240-458-0
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 269-749-0
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2509
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2773
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA Number 2509
Role
alias
Source
TCMBank
Preferred
No
Name
G0028
Role
alias
Source
TCMBank
Preferred
No
Name
GERANYL ACETATE
Role
alias
Source
TCMBank
Preferred
No
Name
GERANYL ACETATE EXTRA
Role
alias
Source
TCMBank
Preferred
No
Name
GERANYL ACETATE FCC
Role
alias
Source
TCMBank
Preferred
No
Name
Geraniol acetate
Role
alias
Source
TCMBank
Preferred
No
Name
Geranyl Acetate 60
Role
alias
Source
TCMBank
Preferred
No
Name
Geranyl Acetate 98
Role
alias
Source
TCMBank
Preferred
No
Name
Geranyl acetate (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
Geranyl acetate A
Role
alias
Source
TCMBank
Preferred
No
Name
Geranyl acetate, >=97%
Role
alias
Source
TCMBank
Preferred
No
Name
Geranyl acetate, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Geranyl acetate, cis-
Role
alias
Source
TCMBank
Preferred
No
Name
Geranyl acetate, food grade (71% geranyl acetate, 29% citronellyl acetate)
Role
alias
Source
TCMBank
Preferred
No
Name
Geranyl acetate, natural, FCC
Role
alias
Source
TCMBank
Preferred
No
Name
Geranyl acetate, primary pharmaceutical reference standard
Role
alias
Source
TCMBank
Preferred
No
Name
Geranyl ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
HIGQPQRQIQDZMP-DHZHZOJOSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2268G10
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 586
Role
alias
Source
TCMBank
Preferred
No
Name
I14-1178
Role
alias
Source
TCMBank
Preferred
No
Name
I14-18212
Role
alias
Source
TCMBank
Preferred
No
Name
J-007463
Role
alias
Source
TCMBank
Preferred
No
Name
Jsp000549
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA07010189
Role
alias
Source
TCMBank
Preferred
No
Name
LS-2979
Role
alias
Source
TCMBank
Preferred
No
Name
Linalyl, neryl, geranyl acetates, mixture
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00015037
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002152904
Role
alias
Source
TCMBank
Preferred
No
Name
Meraneine
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-003-855-596
Role
alias
Source
TCMBank
Preferred
No
Name
Monoterpene Acetate mixture
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091394-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091394-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091394-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091394-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00254482-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00259638-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCI-C54728
Role
alias
Source
TCMBank
Preferred
No
Name
NERYLACETATE
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-72031
Role
alias
Source
TCMBank
Preferred
No
Name
NSC2584
Role
alias
Source
TCMBank
Preferred
No
Name
Nerol acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nerol acetate
Role
alias
Source
TCMBank
Preferred
No
Name
Nerol acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Nerol acetate (6CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Neryl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Neryl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neryl acetate (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
Neryl ethanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Neryl ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
Neryl ethanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
O310
Role
alias
Source
TCMBank
Preferred
No
Name
OR6044
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL56913
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL56914
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000127400
Role
alias
Source
TCMBank
Preferred
No
Name
ST50306944
Role
alias
Source
TCMBank
Preferred
No
Name
ST5306944
Role
alias
Source
TCMBank
Preferred
No
Name
TC-169893
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_202089
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_300355
Role
alias
Source
TCMBank
Preferred
No
Name
Trans-3,7-dimethyl-2,6-octadien-1-yl ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-3W81YG7P9R
Role
alias
Source
TCMBank
Preferred
No
Name
W-108778
Role
alias
Source
TCMBank
Preferred
No
Name
W250902_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
W250910_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
W277304_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: 1Y & U3YU2OV1-T
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01531610
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1531610
Role
alias
Source
TCMBank
Preferred
No
Name
ZX-AT010684
Role
alias
Source
TCMBank
Preferred
No
Name
[(2E)-3,7-dimethylocta-2,6-dienyl] acetate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2E)-3,7-dimethylocta-2,6-dienyl] ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2Z)-3,7-dimethylocta-2,6-dienyl] acetate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2Z)-3,7-dimethylocta-2,6-dienyl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2Z)-3,7-dimethylocta-2,6-dienyl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2Z)-3,7-dimethylocta-2,6-dienyl] ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid 3,7-dimethylocta-2,6-dienyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid [(2E)-3,7-dimethylocta-2,6-dienyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid [(2Z)-3,7-dimethylocta-2,6-dienyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Geranyl Acetate
Role
alias
Source
TCMBank
Preferred
No
Name
cis-3,7-Dimethyl-2,6-octadien-1-ol acetate
Role
alias
Source
TCMBank
Preferred
No
Name
cis-3,7-Dimethyl-2,6-octadien-1-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-3,7-Dimethyl-2,6-octadien-1-yl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
cis-3,7-Dimethyl-2,6-octadien-1-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-Geranyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-Geranyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
geranylacetat
Role
alias
Source
TCMBank
Preferred
No
Name
trans-2,6-Dimethyl-2,6-octadien-8-yl ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
trans-3,6-octadien-1-ol, acetate
Role
alias
Source
TCMBank
Preferred
No
Name
trans-3,7-Dimethyl-2,6-octadien-1-ol, acetate
Role
alias
Source
TCMBank
Preferred
No
Name
trans-3,7-Dimethyl-2,6-octadien-1-yl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
trans-3,7-Dimethyl-2,6-octadienyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Geraniol acetate
Role
alias
Source
TCMBank
Preferred
No
Name
trans-geranyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
qi-regulating 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.
Nerol acetateNeryl Acetate枳壳胡荽花椒Zanthoxylum schinifoliumCoriandrum sativum L.Pricklyash peelZHI KE(2E)-3,7-Dimethyl-2,6-octadienyl acetate #(2E)-3,7-dimethylocta-2,6-dien-1-yl acetate(2Z)-3,7-Dimethylocta-2,6-dien-1-yl acetate(2Z)-3,7-dimethyl-2,6-octadien-1-yl acetate(E)-3,7-Dimethyl-2,6-octadien-1-yl acetate(E)-3,7-Dimethylocta-2,6-dien-1-yl acetate(Z)-3,7-Dimethylocta-2,6-dien-1-yl acetate1,6-Octadiene, 7-methyl-3-methylene-, acetylated1-Octanol, 3,7-dimethyl-, 1-acetate, tetradehydro deriv.1-Octanol, 3,7-dimethyl-, acetate, tetradehydro deriv.105-87-3130396-84-8130396-85-9141-12-816409-44-2166243_ALDRICH173495_ALDRICH2, 3,7-dimethyl-, acetate, trans-2, 3,7-dimethyl-, acetate,(E)-2,6-Dimethyl-2,6-octadiene-8-yl acetate2,6-Octadien-1-ol, 3,7-dimethyl-, 1-acetate, (2E)-2,6-Octadien-1-ol, 3,7-dimethyl-, acetate2,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (2E)-2,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (2Z)-2,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (E)-2,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (Z)-2,6-Octadien-1-ol, 3,7-dimethyl-, acetate, trans-2-02-00-00153 (Beilstein Handbook Reference)3, 6-octadienyl acetate3,7-Dimethyl-2,6-octadien-1-ol acetate3,7-Dimethyl-2,6-octadien-1-yl acetate, cis-3,7-Dimethyl-2,6-octadien-1-yl ethanoate, cis-3,7-Dimethyl-2,6-octadien-1-yl ethanoate, trans-3,7-Dimethyl-2,6-octadien-1-ylacetic acid3,7-Dimethyl-2,6-octadienyl acetate3,7-Dimethyl-2,6-octadienyl acetate, (Z)-3,7-Dimethyl-2,6-octadienyl acetate, mixture of isomers, >97.0% (sum of isomers, GC)3,7-Dimethyl-2-trans, 6-octadienyl acetate3,7-Dimethyl-2E,6-octadienyl acetate3,7-Dimethylocta-2,6-dienyl acetate3,7-Dimethyloctyl acetate, tetradehydro derivative3,7-dimethyl-2,6-octadien-1-yl acetate3,7-dimethylocta-2,6-dien-1-yl acetate3,7-dimethylocta-2,6-dienyl ethanoate33843-18-43W81YG7P9R4-02-00-00204 (Beilstein Handbook Reference)45896_FLUKA45897_FLUKA46015_FLUKA68311-13-768412-04-48022-83-1AC1LU7NRAC1Q65TGAI3-00207AI3-35817AKOS015837938AN-22398Acetic acid geraniol esterAcetic acid geranylAcetic acid, geranyl esterBDBM50037025BRN 1722814BRN 1722815Bay pine (oyster) oilC09861CAS-105-87-3CC-35196CCRIS 877CHEBI:5331CHEBI:88568CHEMBL1369384CJ-05234CJ-24102DSSTox_CID_654DSSTox_GSID_20654DSSTox_RID_75714DTXSID0020654EC 203-341-5EINECS 203-341-5EINECS 205-459-2EINECS 240-458-0EINECS 269-749-0FEMA No. 2509FEMA No. 2773FEMA Number 2509G0028GERANYL ACETATEGERANYL ACETATE EXTRAGERANYL ACETATE FCCGeraniol acetateGeranyl Acetate 60Geranyl Acetate 98Geranyl acetate (natural)Geranyl acetate AGeranyl acetate, >=97%Geranyl acetate, analytical standardGeranyl acetate, cis-Geranyl acetate, food grade (71% geranyl acetate, 29% citronellyl acetate)Geranyl acetate, natural, FCCGeranyl acetate, primary pharmaceutical reference standardGeranyl ethanoateHIGQPQRQIQDZMP-DHZHZOJOSA-NHMS2268G10HSDB 586I14-1178I14-18212J-007463Jsp000549LMFA07010189LS-2979Linalyl, neryl, geranyl acetates, mixtureMFCD00015037MLS002152904MeraneineMolPort-003-855-596Monoterpene Acetate mixtureNCGC00091394-01NCGC00091394-02NCGC00091394-03NCGC00091394-04NCGC00254482-01NCGC00259638-01NCI-C54728NERYLACETATENSC-72031NSC2584Nerol acetate (6CI)Neryl acetate (natural)Neryl ethanoateO310OR6044SCHEMBL56913SCHEMBL56914SMR000127400ST50306944ST5306944TC-169893Tox21_202089Tox21_300355Trans-3,7-dimethyl-2,6-octadien-1-yl ethanoateUNII-3W81YG7P9RW-108778W250902_ALDRICHW250910_ALDRICHW277304_ALDRICHWLN: 1Y & U3YU2OV1-TZINC01531610ZINC1531610ZX-AT010684[(2E)-3,7-dimethylocta-2,6-dienyl] acetate[(2E)-3,7-dimethylocta-2,6-dienyl] ethanoate[(2Z)-3,7-dimethylocta-2,6-dienyl] acetate[(2Z)-3,7-dimethylocta-2,6-dienyl] ethanoateacetic acid 3,7-dimethylocta-2,6-dienyl esteracetic acid [(2E)-3,7-dimethylocta-2,6-dienyl] esteracetic acid [(2Z)-3,7-dimethylocta-2,6-dienyl] esterbeta-Geranyl Acetatecis-3,7-Dimethyl-2,6-octadien-1-ol acetatecis-3,7-Dimethyl-2,6-octadien-1-yl acetatecis-Geranyl acetategeranylacetattrans-2,6-Dimethyl-2,6-octadien-8-yl ethanoatetrans-3,6-octadien-1-ol, acetatetrans-3,7-Dimethyl-2,6-octadien-1-ol, acetatetrans-3,7-Dimethyl-2,6-octadien-1-yl acetatetrans-3,7-Dimethyl-2,6-octadienyl acetatetrans-Geraniol acetatetrans-geranyl acetate1.解表药(28-28)17.温里药(11-13)5.理气药(22-22)exterior-releasing medicinalinterior-warming medicinalqi-regulating medicinal1.发散风寒药(16-16)wind-cold-dispersing
Cross References
Trusted external identifiers retained for this final record.
Cas
141-12-8
Herb
HBIN036796HBIN036819HBIN036820
Npass
NPC26600NPC47946
Tcmid
1550323688282093270332704
Tcmsp
MOL000128MOL000597MOL001284
Sym Map
SMIT01093SMIT01534SMIT02620SMIT02794SMIT03155
Tcm Id
2334
Pub Chem
1549025
Tcmbank
TCMBANKIN034900TCMBANKIN041743TCMBANKIN053888TCMBANKIN057680TCMBANKIN058844
Etcm Ingredient
neryl,acetate
Itcmdb Generated
ITX-INGREDIENT-18189F39AA64ITX-INGREDIENT-1E8D4D28ADB1ITX-INGREDIENT-29D5C25A36FDITX-INGREDIENT-B2B1F39604BDITX-INGREDIENT-E5EE10C35C72
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.80735
Jx
3.575693.60308
Jy
3.692413.70134
Bic
0.70183
Cic
1
Phi
7.03067.12797
Sic
0.73735
Log D
3.3134.127
Sc 0
14
Sc 1
13
Sc 2
15
Alog P
3.3134.127
Chi 0
10.9747
Chi 1
6.51974
Chi 2
5.75467
In Ch I
InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8-
Mol Wt
196.29
Pmi X
56.304857.283257.292257.3303
Cas Id
141-12-8
Energy
-0.540.620.64
Sc 3 C
3
Sc 3 P
12
Smiles
C(OC([H])([H])\C([H])=C(/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])([H])([H])\C(\C([H])([H])[H])=C([H])\C([H])([H])C([H])([H])\C(\C([H])([H])[H])=C([H])/C([H])([H])OC(=O)C([H])([H])[H]C([H])([H])([H])\C(\C([H])([H])[H])=C([H])\C([H])([H])C([H])([H])\C(\C([H])([H])[H])=C([H])/C([H])([H])OC(C([H])([H])[H])=C([H])[H]CC(=CCCC(=CCOC(=O)C)C)CO=C(OC([H])([H])\C([H])=C(\C([H])([H])[H])/C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H]
Zagreb
56
37 Flag
37
Chi 3 C
1.10517
Chi 3 P
2.95679
Chi V 0
9.592519.89137
Chi V 1
4.944325.09375
Chi V 2
3.673213.88364
C Count
1213
Kappa 1
14
Kappa 2
8.31999
Kappa 3
11
Mol Log P
3.242200000000002
N Count
0
O Count
12
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
60.33365.175
Chi 3 Ch
0
Dipole X
-7.62704-7.627652.319017.62746
Dipole Y
-0.31561-0.93142-0.93235-0.93309
Dipole Z
-0.00064-0.001020.000110.00015
Iac Mean
1.108441.22104
In Ch Ikey
HIGQPQRQIQDZMP-FLIBITNWSA-N
Is Chiral
0
Ob Score
39.50390239.50457.46587185
Suppress
1
Tcm Name
枳壳胡荽花椒香橼; 乳香
Admet Bbb
0.4550.98
Chi V 3 C
0.576130.63713
Chi V 3 P
1.809651.85278
Es Sum D O
010.467
Es Sum T N
0
E Adj Equ
114.009
E Adj Mag
147.207
Hba Count
12
Hbd Count
0
Iac Total
39.904141.5156
Jurs Rasa
0.836780.841160.95894
Jurs Rncg
0.29130.37299
Jurs Rncs
5.181275.49346.63424
Jurs Rpcg
0.626610.72708
Jurs Rpcs
6.67328.62659
Jurs Rpsa
0.041050.158830.16321
Jurs Sasa
425.162426.105433.211
Jurs Tasa
355.768358.425415.425
Jurs Tpsa
17.786367.679869.3941
Num Atoms
14
Num Bonds
13
Num Rings
0
Shadow Xy
65.050865.052365.146966.418
Shadow Xz
40.291240.340.307140.4905
Shadow Yz
22.228122.229922.706322.8346
Shadow Nu
4.197494.197874.198314.2019
Tcm Name2
Citrus medica LZanthoxylum schinifolium
V Adj Equ
110.675
V Adj Mag
122.211
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/胡荽/structure/neryl acetate.mol2/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum schinifolium/structure/neryl acetate.mol2/TCM_database/5.理气药(22-22)/枳壳/structure/nerol acetate.mol2/TCM_database/5.理气药(22-22)/香橼/Citrus medica L/Structures/neryl acetate.mol2, /TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/乳香/Structures/neryl acetate.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.340397.683897.684127.68441
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
4.8095.253
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.1113.18
Kappa 2 Am
7.507897.57143
Kappa 3 Am
10.1110.18
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
01
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
03.676
Es Sum Dds N
0
Es Sum Ds Ch
4.174.379
Es Sum Dss C
2.3883.54
Es Sum S Ch3
7.6718.263
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-235.323-238.197-391.669
Jurs Dpsa 3
25.92334.80235.1688
Jurs Fnsa 1
0.776740.77950.95205
Jurs Fnsa 2
-0.83197-0.83492-0.88632
Jurs Fnsa 3
-0.05689-0.06976-0.07072
Jurs Fpsa 1
0.047940.220490.22325
Jurs Fpsa 2
0.005450.078220.0792
Jurs Fpsa 3
0.002940.011920.01199
Jurs Pnsa 1
330.242332.151412.44
Jurs Pnsa 2
-353.719-355.763-383.96
Jurs Pnsa 3
-24.6452-29.7219-30.0673
Jurs Ppsa 1
20.771293.953794.9198
Jurs Ppsa 3
1.277845.080175.10152
Jurs Wnsa 1
140.407141.531178.674
Jurs Wnsa 2
-150.388-151.592-166.336
Jurs Wnsa 3
-10.6766-12.6646-12.7835
Jurs Wpsa 1
40.034140.35638.99834
Jurs Wpsa 3
0.553572.164682.16897
Num Pi Bonds
0
Tcm Name En
Coriandrum sativum L.Pricklyash peelXIANG YUAN; RU XIANGZHI KE
Level1 Name
1.解表药(28-28)17.温里药(11-13)5.理气药(22-22)5.理气药(22-22); 8.活血化瘀药(33-33)
Level2 Name
1.发散风寒药(16-16)1.活血止痛药(7-7)
Admet Psa 2 D
26.238.93
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
2.4932.887
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
12
Num H Donors
0
Admet Alog P98
3.3134.127
Admet Ext Ppb
-1.12913-1.82522
Drug Likeness
0.498
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
01
Es Count Dds N
0
Es Count Ds Ch
2
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
2
Num Fragments
1
Num Hydrogens
2022
Num Ring Bonds
0
Organic Count
14
Rad Of Gyration
2.460432.519632.625582.62561
Shadow Xyfrac
0.546620.553240.55985
Shadow Xzfrac
0.830240.83333
Shadow Yzfrac
0.793650.80423
Strain Energy
0.872.072.09
Es Count Ss Ch2
3
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
194.167196.146
Molecular Sasa
425.113434.335
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.272414.275314.275914.2886
Shadow Ylength
8.236378.236868.302728.35037
Shadow Zlength
3.400213.400253.400513.40073
Level1 Name En
exterior-releasing medicinalinterior-warming medicinalqi-regulating medicinalqi-regulating medicinal; blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinalwind-cold-dispersing
Admet Bbb Level
01
Isomeric Smiles
CC(=CCC/C(=C\COC(=O)C)/C)C
Molecular Savol
366.029372.282
Molecule Weight
196.288|196.32
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
12
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.594041-3.05846
Admet Solubility
-3.292-4.002
Canonical Smiles
CC(=CCCC(=CCOC(=O)C)C)C
Herb Alias Names
(2Z)-3,7-Dimethylocta-2,6-dien-1-yl acetate(Z)-3,7-Dimethylocta-2,6-dien-1-yl acetate[(2Z)-3,7-dimethylocta-2,6-dienyl] acetate141-12-82,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (Z)-Nerol acetateNeryl ethanoatecis-Geranyl acetatecis-3,7-Dimethyl-2,6-octadien-1-yl acetate
Minimized Energy
-1.41-1.45
Molecular Weight
194.170
Molecular Volume
184.87185.56191.73
Molecular Weight
194.313196.286196.29 g/mol
Molecule Formula
C12H20O2
Num Macro Chains
0
Molecular Formula
C13H22O
Molecular Formula
C12H20O2C13H22O
Molecular Formula
C12H20O2
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
14
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1534.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
6
Molecular Polar Sasa
22.68249.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.266-3.667
Admet Ext Hepatotoxic
-15.0801-18.1435
Admet Unknown Alog P98
0
Molecular Surface Area
256.57264.26
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
23
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
12
Molecular Polar Surface Area
26.39.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.0520.116
Admet Ext Ppb Applicability#Md
10.107810.9911
Fda Maximum Daily Dose (Fdamdd)
0.020
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.545711.5957
Admet Ext Ppb Applicability#Mdpvalue
0.491410.877095
Molecular Fractional Polar Surface Area
0.0340.102
Admet Ext Hepatotoxic Applicability#Md
8.025999.73061
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0069030.007645
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.1548160.87927
Quantitative Estimate Of Drug Likeness（Qed）
0.454