Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Experiment: 1Herb: 12Ingredient: 1Reference: 5Target: 12Links: 30
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 52526
- Core Entity Id
- 95537
- Source Entity Count
- 1
- Preferred Name
- (r)-linalool
- Name En
- Pubchem Id
- 10986446
- Smiles Canonical
- C=CC(C)(C)CCC=C(C)C
- Molecular Formula
- C10H18O
- Molecular Weight
- 152.2810
- Inchikey
- BCDJCVRHBXSSQH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3
- Isomeric Smiles
- CC(=CCCC(C)(C)C=C)C
- Cas Id
- 78-70-6
- Ob Score
- 32.8820
- Mol Logp
- 2.6698
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5350
- Polar Surface Area
- 0.0000
- Molecular Volume
- 152.9700
- Alogp
- 2.7350
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,3,7-Trimethylocta-1,6-Diene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Β-Linalool
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-linalool
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(R)-Linalool
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(r)-linalool
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(r)-linalool
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,3,7-Trimethylocta-1,6-Diene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,3,7-trimethylocta-1,6-diene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,3,7-trimethylocta-1,6-diene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,3,7-trimethylocta-1,6-diene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,3,7-trimethylocta-1,6-diene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,7-Dimethyl-1,6-Octadien-3-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,7-Dimethyl-1,6-Octadien-3-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,7-dimethyl-1,6-octadien-3-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,7-dimethyl-1,6-octadien-3-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
I-Linalool
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
I-Linalool
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Linalol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
linalol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
linalool
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Β-Linalool
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
枳壳
Role
TCM_name
Source
TCMBank
Preferred
No
Name
紫苏叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
胡荽
Role
TCM_name
Source
TCMBank
Preferred
No
Name
藿香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUO XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
JIAN ZI SU YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Acute Common PeriIIa Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Coriandrum sativum L.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Wrinkled Gianthyssop
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
ZHI KE
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+-)-Linalool
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+/-) LINALOOL
Role
alias
Source
TCMBank
Preferred
No
Name
(+/-)-3,7-Dimethyl-1,6-octadien-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(+/-)-3,7-Dimethyl-3-hydroxy-1,6-octadiene
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Linalool, >=95.0% (sum of enantiomers, GC)
Role
alias
Source
TCMBank
Preferred
No
Name
(1)-3,7-Dimethyl-1,6-octadien-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(3R)-3,7-dimethyl-1,6-octadien-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(3R)-3,7-dimethylocta-1,6-dien-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-3,7-dimethylocta-1,6-dien-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R)-3,7-dimethylocta-1,6-dien-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(3R)-Linalool
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-Linalool
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R)-Linalool
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-(-)-Linalool
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-(-)-Linalool
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-3,7-Dimethyl-1,6-octadien-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-3,7-dimethylocta-1,6-dien-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-3,7-dimethylocta-1,6-dien-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-3,7-dimethylocta-1,6-dien-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-linalool
Role
alias
Source
TCMBank
Preferred
No
Name
(RS)-Linalool
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-Linalol
Role
alias
Source
TCMBank
Preferred
No
Name
0-01-00-00462 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
1, 3,7-dimethyl-, (-)-
Role
alias
Source
TCMBank
Preferred
No
Name
1,6-OCTADIEN-3-OL, 3,7-DIMETHYL-, (-)-
Role
alias
Source
TCMBank
Preferred
No
Name
1,6-Octadien-3-ol, 3,7-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,6-Octadien-3-ol, 3,7-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,6-Octadien-3-ol, 3,7-dimethyl-, (3R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,6-Octadien-3-ol, 3,7-dimethyl-, (3R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,6-Octadien-3-ol, 3,7-dimethyl-, (3S)-
Role
alias
Source
TCMBank
Preferred
No
Name
1,6-Octadien-3-ol,3,7-dimethyl-, (3R)-
Role
alias
Source
TCMBank
Preferred
No
Name
1,6-Octadiene, 3,3,7-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,6-Octadiene, 3,3,7-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
11024-20-7
Role
alias
Source
TCMBank
Preferred
No
Name
126-91-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
126-91-0
Role
alias
Source
TCMBank
Preferred
No
Name
126-91-0
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Dimethyl-2,7-octadien-6-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Dimethyl-2,7-octadiene-6-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Dimethylocta-2,7-dien-6-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2,7-Octadien-6-ol, 2,6-dimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
2,7-dien-6-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2,7-octadiene-6-ol
Role
alias
Source
TCMBank
Preferred
No
Name
22564-99-4
Role
alias
Source
TCMBank
Preferred
No
Name
3,6-dien-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
3,6-octadien-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-Dimethylocta-1,6-dien-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7-Dimethylocta-1,6-dien-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7-Dimethylocta-1,6-dien-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
3R,7-dimethylocta-1,6-dien-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
3U21E3V8I2
Role
alias
Source
TCMBank
Preferred
No
Name
62008-16-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
62008-16-6
Role
alias
Source
HERB_v2
Preferred
No
Name
78-70-6
Role
alias
Source
TCMBank
Preferred
No
Name
78-70-6
Role
alias
Source
HERB_v2
Preferred
No
Name
78-70-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-551
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1MRY
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9E4Q
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q1NVD
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q1NVE
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q2BP3
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-209pf1
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-00942
Role
alias
Source
TCMBank
Preferred
No
Name
AK-50127
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015901617
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS028109218
Role
alias
Source
TCMBank
Preferred
No
Name
AN-15757
Role
alias
Source
TCMBank
Preferred
No
Name
AN-22986
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-37211
Role
alias
Source
TCMBank
Preferred
No
Name
BBL027734
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-00123
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-0123
Role
alias
Source
TCMBank
Preferred
No
Name
BC207603
Role
alias
Source
TCMBank
Preferred
No
Name
BG00600803
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1721488
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002785
Role
alias
Source
TCMBank
Preferred
No
Name
C03985
Role
alias
Source
TCMBank
Preferred
No
Name
C11388
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-78-70-6
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-38497
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3726
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 6557
Role
alias
Source
TCMBank
Preferred
No
Name
CDOSHBSSFJOMGT-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17580
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:28
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL235672
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL25306
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-23937
Role
alias
Source
TCMBank
Preferred
No
Name
CTK2H7584
Role
alias
Source
TCMBank
Preferred
No
Name
CTK8F1408
Role
alias
Source
TCMBank
Preferred
No
Name
CU-01000013132-2
Role
alias
Source
TCMBank
Preferred
No
Name
Caswell No. 526A
Role
alias
Source
TCMBank
Preferred
No
Name
D0X5DC
Role
alias
Source
TCMBank
Preferred
No
Name
DB-062552
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_5502
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_25502
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_77812
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID40872607
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID7025502
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID70450755
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70450755
Role
alias
Source
itcmdb_public
Preferred
No
Name
DivK1c_007005
Role
alias
Source
TCMBank
Preferred
No
Name
EC 201-134-4
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 201-134-4
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-811-2
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 245-083-6
Role
alias
Source
TCMBank
Preferred
No
Name
EPA Pesticide Chemical Code 128838
Role
alias
Source
TCMBank
Preferred
No
Name
Epoxydihydrolinalool
Role
alias
Source
TCMBank
Preferred
No
Name
FCH1115719
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA 2635
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2635
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA Number 2635
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0614785
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0772303
Role
alias
Source
TCMBank
Preferred
No
Name
GTPL2469
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2268E18
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 645
Role
alias
Source
TCMBank
Preferred
No
Name
Howood Oil
Role
alias
Source
TCMBank
Preferred
No
Name
I14-13929
Role
alias
Source
TCMBank
Preferred
No
Name
I14-45868
Role
alias
Source
TCMBank
Preferred
No
Name
J-005448
Role
alias
Source
TCMBank
Preferred
No
Name
KB-179981
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001949
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_000692
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003260
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_005828
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002285
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002294
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_000692
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000WLW
Role
alias
Source
TCMBank
Preferred
No
Name
KSC377K8J
Role
alias
Source
TCMBank
Preferred
No
Name
L-LINALOOL, REF. IND.-14
Role
alias
Source
TCMBank
Preferred
No
Name
L-Linalool
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Linalool
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Linalool, natural, >=95%, FG
Role
alias
Source
TCMBank
Preferred
No
Name
L-linalool
Role
alias
Source
TCMBank
Preferred
No
Name
L0048
Role
alias
Source
TCMBank
Preferred
No
Name
LINALOOL EX BOIS DE ROSE
Role
alias
Source
TCMBank
Preferred
No
Name
LINALYL ALCOHOL
Role
alias
Source
HERB_v2
Preferred
No
Name
LINALYL ALCOHOL
Role
alias
Source
TCMBank
Preferred
No
Name
LINALYL ALCOHOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
LINOLOOL (D)
Role
alias
Source
TCMBank
Preferred
No
Name
LMPR0102010013
Role
alias
Source
TCMBank
Preferred
No
Name
LS-1752
Role
alias
Source
TCMBank
Preferred
No
Name
LS-97796
Role
alias
Source
TCMBank
Preferred
No
Name
Licareol
Role
alias
Source
HERB_v2
Preferred
No
Name
Licareol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linalol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linalol
Role
alias
Source
HERB_v2
Preferred
No
Name
Linalol
Role
alias
Source
TCMBank
Preferred
No
Name
Linalool
Role
alias
Source
HERB_v2
Preferred
No
Name
Linalool (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
Linalool Solution, 1000 mg/L, 1 ml (RM, ISO GUIDE 34)
Role
alias
Source
TCMBank
Preferred
No
Name
Linalool b
Role
alias
Source
TCMBank
Preferred
No
Name
Linalool ex bois de rose oil
Role
alias
Source
TCMBank
Preferred
No
Name
Linalool ex ho oil
Role
alias
Source
TCMBank
Preferred
No
Name
Linalool ex orange oil
Role
alias
Source
TCMBank
Preferred
No
Name
Linalool, .beta.
Role
alias
Source
TCMBank
Preferred
No
Name
Linalool, 97%
Role
alias
Source
TCMBank
Preferred
No
Name
Linalool, >=97%, FCC, FG
Role
alias
Source
TCMBank
Preferred
No
Name
Linalool, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Linalool, certified reference material, TraceCERT(R)
Role
alias
Source
TCMBank
Preferred
No
Name
Linalool, primary pharmaceutical reference standard
Role
alias
Source
TCMBank
Preferred
No
Name
Linanool
Role
alias
Source
TCMBank
Preferred
No
Name
Linolool
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-2407576698
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00008906
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00135469
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002152908
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-783-101
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-003-666-060
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091688-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091688-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091688-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091688-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095658-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095658-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00257060-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00259207-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-3789
Role
alias
Source
TCMBank
Preferred
No
Name
Natural Linalool
Role
alias
Source
TCMBank
Preferred
No
Name
Phantol
Role
alias
Source
TCMBank
Preferred
No
Name
Q-201306
Role
alias
Source
TCMBank
Preferred
No
Name
RP21877
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-030706
Role
alias
Source
TCMBank
Preferred
No
Name
SBB012353
Role
alias
Source
TCMBank
Preferred
No
Name
SC-74998
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL20316
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL891312
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066889.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SMP2_000331
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000112394
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_002007
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1501212
Role
alias
Source
TCMBank
Preferred
No
Name
ST069326
Role
alias
Source
TCMBank
Preferred
No
Name
STL373777
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000909
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_001944
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001173
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001777
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000393
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000212
Role
alias
Source
TCMBank
Preferred
No
Name
TR-030706
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_201658
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_303037
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-3U21E3V8I2
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-D81QY6I88E component CDOSHBSSFJOMGT-JTQLQIEISA-N
Role
alias
Source
TCMBank
Preferred
No
Name
W263516_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: 1U1XQ1&3UY1&1
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: 1Y1&U3XQ1&1U1 -,-
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01529820
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1529820
Role
alias
Source
TCMBank
Preferred
No
Name
allo-Ocimenol
Role
alias
Source
HERB_v2
Preferred
No
Name
allo-Ocimenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
allo-Ocimenol
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Linalool
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Linalool
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-linalool
Role
alias
Source
TCMBank
Preferred
No
Name
dl-3,7-Dimethyl-3-hydroxy-1,6-octadiene
Role
alias
Source
TCMBank
Preferred
No
Name
laevo-linalool
Role
alias
Source
TCMBank
Preferred
No
Name
linalool oxide
Role
alias
Source
TCMBank
Preferred
No
Name
p-Linalool
Role
alias
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
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
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.
3,3,7-Trimethylocta-1,6-DieneΒ-Linalool(-)-linalool3,7-Dimethyl-1,6-Octadien-3-OlI-LinaloolLinalollinalool枳壳紫苏叶胡荽藿香HUO XIANGJIAN ZI SU YEAcute Common PeriIIa LeafCoriandrum sativum L.Wrinkled GianthyssopZHI KE(+-)-Linalool(+/-) LINALOOL(+/-)-3,7-Dimethyl-1,6-octadien-3-ol(+/-)-3,7-Dimethyl-3-hydroxy-1,6-octadiene(-)-Linalool, >=95.0% (sum of enantiomers, GC)(1)-3,7-Dimethyl-1,6-octadien-3-ol(3R)-3,7-dimethyl-1,6-octadien-3-ol(3R)-3,7-dimethylocta-1,6-dien-3-ol(3R)-Linalool(R)-(-)-Linalool(R)-3,7-Dimethyl-1,6-octadien-3-ol(R)-3,7-dimethylocta-1,6-dien-3-ol(RS)-Linalool(S)-Linalol0-01-00-00462 (Beilstein Handbook Reference)1, 3,7-dimethyl-, (-)-1,6-OCTADIEN-3-OL, 3,7-DIMETHYL-, (-)-1,6-Octadien-3-ol, 3,7-dimethyl-1,6-Octadien-3-ol, 3,7-dimethyl-, (3R)-1,6-Octadien-3-ol, 3,7-dimethyl-, (3S)-1,6-Octadien-3-ol,3,7-dimethyl-, (3R)-1,6-Octadiene, 3,3,7-trimethyl-11024-20-7126-91-02,6-Dimethyl-2,7-octadien-6-ol2,6-Dimethyl-2,7-octadiene-6-ol2,6-Dimethylocta-2,7-dien-6-ol2,7-Octadien-6-ol, 2,6-dimethyl-2,7-dien-6-ol2,7-octadiene-6-ol22564-99-43,6-dien-3-ol3,6-octadien-3-ol3,7-Dimethylocta-1,6-dien-3-ol3R,7-dimethylocta-1,6-dien-3-ol3U21E3V8I262008-16-678-70-6AC-551AC1L1MRYAC1L9E4QAC1Q1NVDAC1Q1NVEAC1Q2BP3ACMC-209pf1AI3-00942AK-50127AKOS015901617AKOS028109218AN-15757AN-22986ANW-37211BBL027734BB_NC-00123BB_NC-0123BC207603BG00600803BRN 1721488BSPBio_002785C03985C11388CAS-78-70-6CCG-38497CCRIS 3726CCRIS 6557CDOSHBSSFJOMGT-UHFFFAOYSA-NCHEBI:17580CHEBI:28CHEMBL235672CHEMBL25306CJ-23937CTK2H7584CTK8F1408CU-01000013132-2Caswell No. 526AD0X5DCDB-062552DSSTox_CID_5502DSSTox_GSID_25502DSSTox_RID_77812DTXSID40872607DTXSID7025502DTXSID70450755DivK1c_007005EC 201-134-4EINECS 201-134-4EINECS 204-811-2EINECS 245-083-6EPA Pesticide Chemical Code 128838EpoxydihydrolinaloolFCH1115719FEMA 2635FEMA No. 2635FEMA Number 2635FT-0614785FT-0772303GTPL2469HMS2268E18HSDB 645Howood OilI14-13929I14-45868J-005448KB-179981KBio1_001949KBio2_000692KBio2_003260KBio2_005828KBio3_002285KBioGR_002294KBioSS_000692KS-00000WLWKSC377K8JL-LINALOOL, REF. IND.-14L-LinaloolL-Linalool, natural, >=95%, FGL0048LINALOOL EX BOIS DE ROSELINALYL ALCOHOLLINOLOOL (D)LMPR0102010013LS-1752LS-97796LicareolLinalool (natural)Linalool Solution, 1000 mg/L, 1 ml (RM, ISO GUIDE 34)Linalool bLinalool ex bois de rose oilLinalool ex ho oilLinalool ex orange oilLinalool, .beta.Linalool, 97%Linalool, >=97%, FCC, FGLinalool, analytical standardLinalool, certified reference material, TraceCERT(R)Linalool, primary pharmaceutical reference standardLinanoolLinoloolMCULE-2407576698MFCD00008906MFCD00135469MLS002152908MolPort-001-783-101MolPort-003-666-060NCGC00091688-01NCGC00091688-02NCGC00091688-03NCGC00091688-04NCGC00095658-01NCGC00095658-02NCGC00257060-01NCGC00259207-01NSC-3789Natural LinaloolPhantolQ-201306RP21877RTR-030706SBB012353SC-74998SCHEMBL20316SCHEMBL891312SDCCGMLS-0066889.P001SMP2_000331SMR000112394SPBio_002007SPECTRUM1501212ST069326STL373777SpecPlus_000909Spectrum2_001944Spectrum3_001173Spectrum4_001777Spectrum5_000393Spectrum_000212TR-030706Tox21_201658Tox21_303037UNII-3U21E3V8I2UNII-D81QY6I88E component CDOSHBSSFJOMGT-JTQLQIEISA-NW263516_ALDRICHWLN: 1U1XQ1&3UY1&1WLN: 1Y1&U3XQ1&1U1 -,-ZINC01529820ZINC1529820allo-Ocimenolbeta-Linalooldl-3,7-Dimethyl-3-hydroxy-1,6-octadienelaevo-linaloollinalool oxidep-Linalool1.解表药(28-28)5.理气药(22-22)exterior-releasing medicinalqi-regulating medicinal1.发散风寒药(16-16)wind-cold-dispersing
Cross References
Trusted external identifiers retained for this final record.
Cas
126-91-078-70-6
Hit
C0188
Herb
HBIN007153HBIN007790HBIN024311HBIN033265
Npass
NPC180871NPC281282NPC68889
Tcmid
12843240572485931446330513383934293376553770140345403464034740348
Tcmsp
MOL000198MOL001017MOL001604MOL004358
Sym Map
SMIT01483SMIT02846SMIT03498SMIT03991SMIT18511SMIT18710SMIT19309SMIT27622
Tcm Id
13218132191322013221149591496014961149621520715208160761607718434184351843618437196902028920290202912319923200232012320229609482
Pub Chem
109864464431586549
Tcmbank
TCMBANKIN001908TCMBANKIN011817TCMBANKIN031813TCMBANKIN046195TCMBANKIN056364TCMBANKIN058851
Etcm Ingredient
(-)-linalool3,3,7-trimethylocta-1,6-diene3,7-Dimethyl-1,6-Octadien-3-olLinalool
Itcmdb Generated
ITX-INGREDIENT-0663D1A4D92DITX-INGREDIENT-0DC8CB603CC4ITX-INGREDIENT-19EEF991E242ITX-INGREDIENT-5A11276EB153ITX-INGREDIENT-781C9F20CD6BITX-INGREDIENT-7D7C9B864970ITX-INGREDIENT-9E4DC2F4C248ITX-INGREDIENT-AEC966345684ITX-INGREDIENT-BAA5FC4B5D06ITX-INGREDIENT-C6DF41EC32DDITX-INGREDIENT-D15A5166E8E1ITX-INGREDIENT-F1542C06A55DITX-INGREDIENT-F85AAF88AEE8
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.73215
Jx
3.660913.70591
Jy
3.705913.72058
Bic
0.76211
Cic
0.72727
Phi
4.124044.124054.17003
Sic
0.78977
Log D
2.7354.09
Sc 0
11
Sc 1
10
Sc 2
13
Type
Other ingredients
Alog P
2.7354.09
Chi 0
8.90577
Chi 1
4.97716
Chi 2
4.80384
In Ch I
InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m0/s1InChI=1S/C11H20/c1-6-11(4,5)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3
Mol Wt
152.281154.253
Pmi X
30.604331.069731.560332.5206
Cas Id
78-70-6
Energy
-0.090.170.460.79
Sc 3 C
5
Sc 3 P
10
Smiles
C(C([H])([H])[H])(C([H])([H])[H])(C([H])=C([H])[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H]C([H])([H])([C@@](O[H])(C([H])([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])\C(\C([H])([H])[H])=C([H])\C([H])([H])C([H])([H])[C@](C([H])([H])[H])(C([H])=C([H])[H])O[H]C([H])([H])([H])\C(\C([H])([H])[H])=C([H])\C([H])([H])C([H])([H])[C@](O[H])(C([H])=C([H])[H])C([H])([H])[H]CC(=CCCC(C)(C=C)O)C
Zagreb
46
37 Flag
37
Chi 3 C
1.61535
Chi 3 P
2.59213
Chi V 0
7.723238.27602
Chi V 1
3.9714.2474
Chi V 2
3.381444.01285
C Count
1011
Kappa 1
11
Kappa 2
4.79289
Kappa 3
6.4
Mol Log P
2.6698000000000013.945000000000003
N Count
0
O Count
01
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
50.20553.076
Chi 3 Ch
0
Dipole X
-0.3602700.369010.52047
Dipole Y
-0.903900.610050.74557
Dipole Z
-0.3025800.095720.34705
Iac Mean
0.938311.12425
In Ch Ikey
BCDJCVRHBXSSQH-UHFFFAOYSA-NCDOSHBSSFJOMGT-JTQLQIEISA-NCDOSHBSSFJOMGT-UHFFFAOYSA-N
Is Chiral
0
Ob Score
32.88232.88213432.8821343939.80439.8043008439.80430149.367371
Suppress
01
Tcm Name
枳壳紫苏叶胡荽藿香
Admet Bbb
0.3621.11
Chi V 3 C
0.871291.33915
Chi V 3 P
1.642811.89384
Es Sum D O
0
Es Sum T N
0
E Adj Equ
82.6746
E Adj Mag
122.211
Hba Count
0
Hbd Count
0
Iac Total
29.087832.6035
Jurs Rasa
0.876390.885170.885191
Jurs Rncg
0.158130.43722
Jurs Rncs
17.520817.708219.01999.24269
Jurs Rpcg
01
Jurs Rpcs
0
Jurs Rpsa
00.11480.114820.1236
Jurs Sasa
348.985351.93352.795356.734
Jurs Tasa
308.429308.912312.293356.734
Jurs Tpsa
040.072740.501243.5013
Num Atoms
11
Num Bonds
10
Num Rings
0
Shadow Xy
44.865645.11545.840546.6737
Shadow Xz
37.062539.36541.800644.2904
Shadow Yz
23.972424.333524.896925.5099
Shadow Nu
1.817641.879141.969141.97697
Tcm Name2
HUO XIANGJIAN ZI SU YE
V Adj Equ
78.2645
V Adj Mag
86.4386
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/胡荽/structure/linalool.mol2/TCM_database/2003_3d_all/4907.mol2/TCM_database/2003_3d_all/4908.mol2/TCM_database/5.理气药(22-22)/枳壳/structure/linalol.mol2
Reference
2, 638, 658, 6602, 660
Chi V 3 Ch
0
Dipole Mag
00.719370.973251.019
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
09.488
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.4410.48
Kappa 2 Am
4.345264.37694
Kappa 3 Am
5.863725.90194
Num Hdonors
01
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
0
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
3.5593.809
Es Sum Dds N
0
Es Sum Ds Ch
3.7124.316
Es Sum Dss C
1.2961.407
Es Sum S Ch3
5.8928.721
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-348.985-351.93-352.795-356.734
Jurs Dpsa 3
22.286932.480632.838233.7253
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.64784-0.88292
Jurs Fnsa 3
-0.06248-0.09308-0.09309-0.09583
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
348.985351.93352.795356.734
Jurs Pnsa 2
-231.106-308.123-310.724-311.487
Jurs Pnsa 3
-22.2869-32.4806-32.8383-33.7253
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
121.79123.855124.464127.259
Jurs Wnsa 2
-107.53-109.353-109.891-82.4433
Jurs Wnsa 3
-11.3352-11.5852-11.869-7.9505
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Acute Common PeriIIa LeafCoriandrum sativum L.Wrinkled Gianthyssop ZHI KE
Level1 Name
1.解表药(28-28)5.理气药(22-22)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
020.815
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
01
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.6692.364
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.7030.297
Es Sum Ssss N
0
Nplus O Count
01
Num H Donors
01
Admet Alog P98
2.7354.09
Admet Ext Ppb
-1.510920.526553
Drug Likeness
0.5350.617
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
1
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
Es Count S Ch3
34
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
01
Num Fragments
1
Num Hydrogens
1820
Num Ring Bonds
0
Organic Count
11
Rad Of Gyration
2.269752.417232.746392.74714
Shadow Xyfrac
0.623630.667230.674760.67924
Shadow Xzfrac
0.616130.640670.675260.68901
Shadow Yzfrac
0.643670.666320.685550.73325
Strain Energy
0.390.630.641.01
Es Count Ss Ch2
2
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
152.157154.136
Molecular Sasa
358.126367.987
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.456510.677210.714111.6543
Shadow Ylength
5.895026.240366.571456.73788
Shadow Zlength
5.4415.681935.752735.93174
Level1 Name En
exterior-releasing medicinalqi-regulating medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
01
Isomeric Smiles
CC(=CCCC(C)(C)C=C)CCC(=CCCC(C)(C=C)O)CCC(=CCC[C@](C)(C=C)O)C
Molecular Savol
307.792314.573
Molecule Weight
152.31154.251|170.28154.28
Num Atom Classes
109
Num Bridge Bonds
0
Num H Acceptors
01
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.008898-0.832727
Admet Solubility
-2.194-4.043
Canonical Smiles
CC(=CCCC(C)(C)C=C)CCC(=CCCC(C)(C=C)O)C
Herb Alias Names
62008-16-61,6-Octadiene, 3,3,7-trimethyl-DTXSID70450755
Minimized Energy
-0.17-0.22-0.47-0.48
Molecular Weight
152.160154.140
Molecular Volume
152.97154155.72161.89
Molecular Weight
152.277154.249154.25154.25 g/mol
Molecule Formula
C10H18O
Num Macro Chains
0
Molecular Formula
C10H18OC11H20
Molecular Formula
C10H18OC11H20
Molecular Formula
C10H18OC11H20
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1483.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
4
Molecular Polar Sasa
052.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.627-3.787
Admet Ext Hepatotoxic
-11.3603-7.18253
Admet Unknown Alog P98
0
Molecular Surface Area
213.26225.49
Num Explicit Hydrogens
0
Num H Donors Lipinski
01
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
23
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
01
Molecular Polar Surface Area
020.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
00.145
Admet Ext Ppb Applicability#Md
11.18668.48542
Fda Maximum Daily Dose (Fdamdd)
0.0180.0190.065
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.81659.55423
Admet Ext Ppb Applicability#Mdpvalue
0.3911140.999748
Molecular Fractional Polar Surface Area
00.094
Admet Ext Hepatotoxic Applicability#Md
7.529788.06052
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0309430.213155
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.8696080.968328
Quantitative Estimate Of Drug Likeness（Qed）
0.5350.617