Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 1Herb: 12Ingredient: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28258
- Core Entity Id
- 34595
- Source Entity Count
- 1
- Preferred Name
- Octanol
- Name En
- Pubchem Id
- 957
- Smiles Canonical
- CCCCCCCCO
- Molecular Formula
- C8H18O
- Molecular Weight
- 130.2310
- Inchikey
- KBPLFHHGFOOTCA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
- Isomeric Smiles
- CCCCCCCCO
- Cas Id
- 11-87-5
- Ob Score
- 21.0570
- Mol Logp
- 2.3392
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5470
- Polar Surface Area
- 20.2300
- Molecular Volume
- 133.0800
- Alogp
- 2.7950
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-Octanol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
N-Octanol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1-Octanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-octanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
N-Octanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-octanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-octanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N-octanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Octanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Octanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Octanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
octanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
橘皮(陈皮);西洋参;防风
Role
TCM_name
Source
TCMBank
Preferred
No
Name
陈皮;乳香;白前
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JU PI;XI YANG SHEN;FANG FENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pericarpium Citri Reticulatae;RU XIANG;Cynanchum stauntonii
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Tangerine Pericarp ;American Ginseng;Divaricate Saposhnikovia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(C8-C18) and (C18) Unsaturatedalkyl alcohol
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Hydroxyoctane
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Octanol
Role
alias
Source
TCMBank
Preferred
No
Name
1-Octanol, 99% 500ml
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Octanol, >=98%, FCC, FG
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Octanol, ACS reagent, >=99%
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Octanol, ACS spectrophotometric grade, >=99%
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Octanol, JIS special grade, >=98.0%
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Octanol, ReagentPlus(R), 99%
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Octanol, SAJ first grade, >=75.0%
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Octanol, Vetec(TM) reagent grade, 98%
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Octanol, analytical standard
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Octanol, anhydrous, >=99%
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Octanol, for HPLC, >=99%
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Octanol, natural, >=98%, FCC
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Octanol, puriss., >=99.5% (GC)
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Octyl alcohol
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Oktanol
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-hydroxyoctyl
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-octanol
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-octanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-octanol
Role
alias
Source
HERB_v2
Preferred
No
Name
100419-62-3
Role
alias
Source
SymMap_v2
Preferred
No
Name
103517-EP2270018A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
103517-EP2275416A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
103517-EP2287158A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
103517-EP2298313A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
103517-EP2301924A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
111-87-5
Role
alias
Source
SymMap_v2
Preferred
No
Name
111-87-5
Role
alias
Source
HERB_v2
Preferred
No
Name
111-87-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
12676-73-2
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Capryl alcohol
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Octanol ~99%
Role
alias
Source
SymMap_v2
Preferred
No
Name
220713-26-8
Role
alias
Source
SymMap_v2
Preferred
No
Name
67700-96-3
Role
alias
Source
SymMap_v2
Preferred
No
Name
68603-15-6
Role
alias
Source
SymMap_v2
Preferred
No
Name
81301-EP2270018A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
81301-EP2272817A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
81301-EP2289891A2
Role
alias
Source
SymMap_v2
Preferred
No
Name
81301-EP2305687A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
81301-EP2305825A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
81301-EP2380568A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
958E4752-AAC3-4F72-A0BF-02D95F9E8071
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L1AEQ
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1Q2WB6
Role
alias
Source
SymMap_v2
Preferred
No
Name
ACMC-2099b5
Role
alias
Source
SymMap_v2
Preferred
No
Name
AI3-02169
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS000120100
Role
alias
Source
SymMap_v2
Preferred
No
Name
AN-43095
Role
alias
Source
SymMap_v2
Preferred
No
Name
ANW-16335
Role
alias
Source
SymMap_v2
Preferred
No
Name
Alcohol C-8
Role
alias
Source
SymMap_v2
Preferred
No
Name
Alcohols, C6-12
Role
alias
Source
SymMap_v2
Preferred
No
Name
Alcohols, C8-18 and C18-unsatd.
Role
alias
Source
SymMap_v2
Preferred
No
Name
Alfol 8
Role
alias
Source
SymMap_v2
Preferred
No
Name
BDBM22606
Role
alias
Source
SymMap_v2
Preferred
No
Name
BP-21329
Role
alias
Source
SymMap_v2
Preferred
No
Name
C00756
Role
alias
Source
SymMap_v2
Preferred
No
Name
C6-12 Alcohols
Role
alias
Source
SymMap_v2
Preferred
No
Name
C6-C12 Alkyl alcohol
Role
alias
Source
SymMap_v2
Preferred
No
Name
C8 alcohol
Role
alias
Source
SymMap_v2
Preferred
No
Name
CAS-111-87-5
Role
alias
Source
SymMap_v2
Preferred
No
Name
CCRIS 9099
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:16188
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL26215
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK0H6891
Role
alias
Source
SymMap_v2
Preferred
No
Name
Capryl alcohol
Role
alias
Source
SymMap_v2
Preferred
No
Name
Capryl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Capryl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Caswell No. 456E
Role
alias
Source
SymMap_v2
Preferred
No
Name
Caswell No. 611A
Role
alias
Source
SymMap_v2
Preferred
No
Name
D00VJY
Role
alias
Source
SymMap_v2
Preferred
No
Name
DB12452
Role
alias
Source
SymMap_v2
Preferred
No
Name
DSSTox_CID_1940
Role
alias
Source
SymMap_v2
Preferred
No
Name
DSSTox_GSID_21940
Role
alias
Source
SymMap_v2
Preferred
No
Name
DSSTox_RID_76416
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID7021940
Role
alias
Source
SymMap_v2
Preferred
No
Name
Dytol M-83
Role
alias
Source
SymMap_v2
Preferred
No
Name
EBD2203381
Role
alias
Source
SymMap_v2
Preferred
No
Name
EC 203-917-6
Role
alias
Source
SymMap_v2
Preferred
No
Name
EINECS 203-917-6
Role
alias
Source
SymMap_v2
Preferred
No
Name
EINECS 266-920-1
Role
alias
Source
SymMap_v2
Preferred
No
Name
EINECS 271-642-9
Role
alias
Source
SymMap_v2
Preferred
No
Name
EPA Pesticide Chemical Code 079029
Role
alias
Source
SymMap_v2
Preferred
No
Name
EPA Pesticide Chemical Code 079037
Role
alias
Source
SymMap_v2
Preferred
No
Name
EPAL 8
Role
alias
Source
SymMap_v2
Preferred
No
Name
Emery 3322
Role
alias
Source
SymMap_v2
Preferred
No
Name
Emery 3324
Role
alias
Source
SymMap_v2
Preferred
No
Name
F0001-0248
Role
alias
Source
SymMap_v2
Preferred
No
Name
FEMA No. 2800
Role
alias
Source
SymMap_v2
Preferred
No
Name
FEMA Number 2800
Role
alias
Source
SymMap_v2
Preferred
No
Name
FT-0608179
Role
alias
Source
SymMap_v2
Preferred
No
Name
Fair 85
Role
alias
Source
SymMap_v2
Preferred
No
Name
Fatty alcohol(C8)
Role
alias
Source
SymMap_v2
Preferred
No
Name
GTPL4278
Role
alias
Source
SymMap_v2
Preferred
No
Name
HMS3039O07
Role
alias
Source
SymMap_v2
Preferred
No
Name
HSDB 700
Role
alias
Source
SymMap_v2
Preferred
No
Name
Heptyl carbinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptyl carbinol
Role
alias
Source
HERB_v2
Preferred
No
Name
Heptyl carbinol
Role
alias
Source
SymMap_v2
Preferred
No
Name
I14-17870
Role
alias
Source
SymMap_v2
Preferred
No
Name
InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H
Role
alias
Source
SymMap_v2
Preferred
No
Name
J-002650
Role
alias
Source
SymMap_v2
Preferred
No
Name
KBPLFHHGFOOTCA-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
KS-00000UM6
Role
alias
Source
SymMap_v2
Preferred
No
Name
KSC176Q9D
Role
alias
Source
SymMap_v2
Preferred
No
Name
LMFA05000130
Role
alias
Source
SymMap_v2
Preferred
No
Name
LS-2996
Role
alias
Source
SymMap_v2
Preferred
No
Name
Lorol 20
Role
alias
Source
SymMap_v2
Preferred
No
Name
Lorol C 8-98
Role
alias
Source
SymMap_v2
Preferred
No
Name
Lorol C8
Role
alias
Source
SymMap_v2
Preferred
No
Name
MCULE-2656577895
Role
alias
Source
SymMap_v2
Preferred
No
Name
MFCD00002988
Role
alias
Source
SymMap_v2
Preferred
No
Name
MLS001055318
Role
alias
Source
SymMap_v2
Preferred
No
Name
Mixed fatty alcohols (C6-C12)
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-001-787-163
Role
alias
Source
SymMap_v2
Preferred
No
Name
N-octanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-octanol
Role
alias
Source
SymMap_v2
Preferred
No
Name
N-octanol
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00091003-01
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00091003-02
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00091003-03
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00091003-04
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00091003-05
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00254099-01
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00258924-01
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC 9823
Role
alias
Source
SymMap_v2
Preferred
No
Name
NV1779205D
Role
alias
Source
SymMap_v2
Preferred
No
Name
O0036
Role
alias
Source
SymMap_v2
Preferred
No
Name
O0212
Role
alias
Source
SymMap_v2
Preferred
No
Name
OC9
Role
alias
Source
SymMap_v2
Preferred
No
Name
Octan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Octan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Octan-1-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
Octan-2-ol 98+ %
Role
alias
Source
SymMap_v2
Preferred
No
Name
Octanol (all isomers)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Octanol-(1)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Octilin
Role
alias
Source
SymMap_v2
Preferred
No
Name
Octyl alcohol
Role
alias
Source
SymMap_v2
Preferred
No
Name
Octyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Octyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Octyl alcohol (natural)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Octyl alcohol, normal-primary
Role
alias
Source
SymMap_v2
Preferred
No
Name
Octyl alcohol, primary
Role
alias
Source
SymMap_v2
Preferred
No
Name
Off-shoot-T
Role
alias
Source
SymMap_v2
Preferred
No
Name
Prim-n-octyl alcohol
Role
alias
Source
SymMap_v2
Preferred
No
Name
Primary octyl alcohol
Role
alias
Source
SymMap_v2
Preferred
No
Name
RL00475
Role
alias
Source
SymMap_v2
Preferred
No
Name
RTR-002327
Role
alias
Source
SymMap_v2
Preferred
No
Name
SBB059902
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL8822
Role
alias
Source
SymMap_v2
Preferred
No
Name
SDA 13-060-00
Role
alias
Source
SymMap_v2
Preferred
No
Name
SMR000673567
Role
alias
Source
SymMap_v2
Preferred
No
Name
ST51046170
Role
alias
Source
SymMap_v2
Preferred
No
Name
STL264193
Role
alias
Source
SymMap_v2
Preferred
No
Name
Sipol L8
Role
alias
Source
SymMap_v2
Preferred
No
Name
TR-002327
Role
alias
Source
SymMap_v2
Preferred
No
Name
TRA0009495
Role
alias
Source
SymMap_v2
Preferred
No
Name
Tox21_201373
Role
alias
Source
SymMap_v2
Preferred
No
Name
Tox21_300096
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-6X61I5U3A4 component KBPLFHHGFOOTCA-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-NV1779205D
Role
alias
Source
SymMap_v2
Preferred
No
Name
WLN: Q8
Role
alias
Source
SymMap_v2
Preferred
No
Name
Z1262253001
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC1532735
Role
alias
Source
SymMap_v2
Preferred
No
Name
bmse000970
Role
alias
Source
SymMap_v2
Preferred
No
Name
bmse000980
Role
alias
Source
SymMap_v2
Preferred
No
Name
c0045
Role
alias
Source
SymMap_v2
Preferred
No
Name
caprylic alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
caprylic alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
caprylic alcohol
Role
alias
Source
SymMap_v2
Preferred
No
Name
n-Capryl alcohol
Role
alias
Source
SymMap_v2
Preferred
No
Name
n-Caprylic alcohol
Role
alias
Source
SymMap_v2
Preferred
No
Name
n-Heptyl carbinol
Role
alias
Source
SymMap_v2
Preferred
No
Name
n-Octan-1-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
n-Octyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Octyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Octyl alcohol
Role
alias
Source
SymMap_v2
Preferred
No
Name
octanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
octanol
Role
alias
Source
SymMap_v2
Preferred
No
Name
octanol
Role
alias
Source
HERB_v2
Preferred
No
Name
5.理气药(22-22);8.活血化瘀药(33-33);9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal;blood-activating and stasis-resolving medicinal;cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-OctanolN-Octanol橘皮(陈皮);西洋参;防风陈皮;乳香;白前JU PI;XI YANG SHEN;FANG FENGPericarpium Citri Reticulatae;RU XIANG;Cynanchum stauntoniiTangerine Pericarp ;American Ginseng;Divaricate Saposhnikovia(C8-C18) and (C18) Unsaturatedalkyl alcohol1-Hydroxyoctane1-Octanol, 99% 500ml1-Octanol, >=98%, FCC, FG1-Octanol, ACS reagent, >=99%1-Octanol, ACS spectrophotometric grade, >=99%1-Octanol, JIS special grade, >=98.0%1-Octanol, ReagentPlus(R), 99%1-Octanol, SAJ first grade, >=75.0%1-Octanol, Vetec(TM) reagent grade, 98%1-Octanol, analytical standard1-Octanol, anhydrous, >=99%1-Octanol, for HPLC, >=99%1-Octanol, natural, >=98%, FCC1-Octanol, puriss., >=99.5% (GC)1-Octyl alcohol1-Oktanol1-hydroxyoctyl100419-62-3103517-EP2270018A1103517-EP2275416A1103517-EP2287158A1103517-EP2298313A1103517-EP2301924A1111-87-512676-73-22-Capryl alcohol2-Octanol ~99%220713-26-867700-96-368603-15-681301-EP2270018A181301-EP2272817A181301-EP2289891A281301-EP2305687A181301-EP2305825A181301-EP2380568A1958E4752-AAC3-4F72-A0BF-02D95F9E8071AC1L1AEQAC1Q2WB6ACMC-2099b5AI3-02169AKOS000120100AN-43095ANW-16335Alcohol C-8Alcohols, C6-12Alcohols, C8-18 and C18-unsatd.Alfol 8BDBM22606BP-21329C00756C6-12 AlcoholsC6-C12 Alkyl alcoholC8 alcoholCAS-111-87-5CCRIS 9099CHEBI:16188CHEMBL26215CTK0H6891Capryl alcoholCaswell No. 456ECaswell No. 611AD00VJYDB12452DSSTox_CID_1940DSSTox_GSID_21940DSSTox_RID_76416DTXSID7021940Dytol M-83EBD2203381EC 203-917-6EINECS 203-917-6EINECS 266-920-1EINECS 271-642-9EPA Pesticide Chemical Code 079029EPA Pesticide Chemical Code 079037EPAL 8Emery 3322Emery 3324F0001-0248FEMA No. 2800FEMA Number 2800FT-0608179Fair 85Fatty alcohol(C8)GTPL4278HMS3039O07HSDB 700Heptyl carbinolI14-17870InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1HJ-002650KBPLFHHGFOOTCA-UHFFFAOYSA-NKS-00000UM6KSC176Q9DLMFA05000130LS-2996Lorol 20Lorol C 8-98Lorol C8MCULE-2656577895MFCD00002988MLS001055318Mixed fatty alcohols (C6-C12)MolPort-001-787-163NCGC00091003-01NCGC00091003-02NCGC00091003-03NCGC00091003-04NCGC00091003-05NCGC00254099-01NCGC00258924-01NSC 9823NV1779205DO0036O0212OC9Octan-1-olOctan-2-ol 98+ %Octanol (all isomers)Octanol-(1)OctilinOctyl alcoholOctyl alcohol (natural)Octyl alcohol, normal-primaryOctyl alcohol, primaryOff-shoot-TPrim-n-octyl alcoholPrimary octyl alcoholRL00475RTR-002327SBB059902SCHEMBL8822SDA 13-060-00SMR000673567ST51046170STL264193Sipol L8TR-002327TRA0009495Tox21_201373Tox21_300096UNII-6X61I5U3A4 component KBPLFHHGFOOTCA-UHFFFAOYSA-NUNII-NV1779205DWLN: Q8Z1262253001ZINC1532735bmse000970bmse000980c0045caprylic alcoholn-Capryl alcoholn-Caprylic alcoholn-Heptyl carbinoln-Octan-1-oln-Octyl alcohol5.理气药(22-22);8.活血化瘀药(33-33);9.化痰止咳平喘药(34-34)qi-regulating medicinal;blood-activating and stasis-resolving medicinal;cough-suppressing and panting-calming medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
11-87-5111-87-520296-29-1
Hit
C0259
Herb
HBIN002879HBIN037188HBIN037796
Npass
NPC122962NPC163556
Tcmid
159671596823425234783424836341
Tcmsp
MOL001285
Sym Map
SMIT00098SMIT01547SMIT01764SMIT18361
Tcm Id
2153215422548021
Pub Chem
957
Tcmbank
TCMBANKIN050599TCMBANKIN056817TCMBANKIN061187
Drug Bank
DB12452
Etcm Ingredient
N-octanol
Itcmdb Generated
ITX-INGREDIENT-8D16DA32FD96ITX-INGREDIENT-B098AC220EABITX-INGREDIENT-C121E7914E2A
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.43552
Jx
2.56486
Jy
2.60493
Bic
0.4785
Cic
1.7344
Phi
7.92462
Sic
0.45285
Log D
2.795
Sc 0
9
Sc 1
8
Sc 2
7
Type
Other ingredients
Alog P
2.795
Chi 0
6.94974
Chi 1
4.41421
Chi 2
2.76776
In Ch I
InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
Mol Wt
130.231
Pmi X
3.706793.70864
Cas Id
11-87-5
Energy
-0.05
Sc 3 C
0
Sc 3 P
6
Smiles
C([H])([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])O[H]CCCCCCCCO
Zagreb
30
37 Flag
37
Chi 3 C
0
Chi 3 P
1.7071
Chi V 0
6.39696
Chi V 1
4.02333
Chi V 2
2.49137
C Count
8
Kappa 1
9
Kappa 2
8
Kappa 3
8
Mol Log P
2.339200000000001
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
40.538
Chi 3 Ch
0
Dipole X
0.779370.77943
Dipole Y
0.259460.25966
Dipole Z
-0.00019-0.00024
Iac Mean
1.08604
In Ch Ikey
KBPLFHHGFOOTCA-UHFFFAOYSA-N
Is Chiral
0
Ob Score
21.05721.0571698421.05717
Suppress
0
Tcm Name
橘皮(陈皮);西洋参;防风陈皮;乳香;白前
Admet Bbb
0.381
Chi V 3 C
0
Chi V 3 P
1.51166
Es Sum D O
0
Es Sum T N
0
E Adj Equ
48.5042
E Adj Mag
53.303
Hba Count
0
Hbd Count
1
Iac Total
29.3233
Jurs Rasa
0.83469
Jurs Rncg
0.52222
Jurs Rncs
27.977
Jurs Rpcg
1
Jurs Rpcs
36.2289
Jurs Rpsa
0.1653
Jurs Sasa
324.082
Jurs Tasa
270.509
Jurs Tpsa
53.5731
Num Atoms
9
Num Bonds
8
Num Rings
0
Shadow Xy
44.326444.331
Shadow Xz
37.041537.0436
Shadow Yz
10.850210.852
Shadow Nu
3.875843.87608
Tcm Name2
JU PI;XI YANG SHEN;FANG FENG
V Adj Equ
58.0739
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/6445.mol2/TCM_database/5.理气药(22-22)/陈皮/structure/octanol.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0.821480.82149
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
8.422
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.96
Kappa 2 Am
7.95999
Kappa 3 Am
7.96
Num Hdonors
1
Num Chains
1
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
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
2.214
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-251.625
Jurs Dpsa 3
35.4952
Jurs Fnsa 1
0.88821
Jurs Fnsa 2
-0.67392
Jurs Fnsa 3
-0.1047
Jurs Fpsa 1
0.11178
Jurs Fpsa 2
0.00482
Jurs Fpsa 3
0.00482
Jurs Pnsa 1
287.853
Jurs Pnsa 2
-218.403
Jurs Pnsa 3
-33.9309
Jurs Ppsa 1
36.2289
Jurs Ppsa 3
1.56432
Jurs Wnsa 1
93.2883
Jurs Wnsa 2
-70.7807
Jurs Wnsa 3
-10.9964
Jurs Wpsa 1
11.7412
Jurs Wpsa 3
0.50696
Num Pi Bonds
0
Tcm Name En
Pericarpium Citri Reticulatae;RU XIANG;Cynanchum stauntoniiTangerine Pericarp ;American Ginseng;Divaricate Saposhnikovia
Level1 Name
5.理气药(22-22);8.活血化瘀药(33-33);9.化痰止咳平喘药(34-34)
Admet Psa 2 D
20.815
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
7.862
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
1
Num H Donors
1
Admet Alog P98
2.795
Admet Ext Ppb
-0.612143
Drug Likeness
0.547
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
0
Es Count Dss C
0
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
1
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
0
Organic Count
9
Rad Of Gyration
3.09193.09191
Shadow Xyfrac
0.76652
Shadow Xzfrac
0.82659
Shadow Yzfrac
0.72727
Strain Energy
0.49
Es Count Ss Ch2
7
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
130.136
Molecular Sasa
351.622
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.1793
Shadow Ylength
4.387734.3882
Shadow Zlength
3.400163.40036
Level1 Name En
qi-regulating medicinal;blood-activating and stasis-resolving medicinal;cough-suppressing and panting-calming medicinal
Admet Bbb Level
1
Isomeric Smiles
CCCCCCCCO
Molecular Savol
298.849
Molecule Weight
130.229130.26
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
0.440447
Admet Solubility
-1.776
Canonical Smiles
CCCCCCCCO
Herb Alias Names
1-octanolOctan-1-oloctanol111-87-5Octyl alcoholCapryl alcoholcaprylic alcoholn-Octyl alcoholHeptyl carbinol
Minimized Energy
-0.54
Molecular Weight
130.140
Molecular Volume
133.08
Molecular Weight
130.228130.23 g/mol
Molecule Formula
C8H18O
Num Macro Chains
0
Molecular Formula
C8H18O
Molecular Formula
C8H18O
Molecular Formula
C8H18O
Num Rotatable Bonds
6
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
9
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
6
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.522
Admet Ext Hepatotoxic
-9.16021
Admet Unknown Alog P98
0
Molecular Surface Area
175.31
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.148
Admet Ext Ppb Applicability#Md
8.63337
Fda Maximum Daily Dose (Fdamdd)
0.013
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.1692
Admet Ext Ppb Applicability#Mdpvalue
0.99944
Molecular Fractional Polar Surface Area
0.115
Admet Ext Hepatotoxic Applicability#Md
5.34707
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.090859
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.547