ITCMDBv1
IngredientID 9033

9,10-methylene octadecanoate

C20H38O2

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9033
Core Entity Id
13207
Source Entity Count
1
Preferred Name
9,10-methylene octadecanoate
Name En
Pubchem Id
11381345
Smiles Canonical
CCCCCCCCC1CC1CCCCCCCC(=O)OC
Molecular Formula
C20H38O2
Molecular Weight
310.5220
Inchikey
WKDUVICSOMXTKJ-RBUKOAKNSA-N
Inchi
InChI=1S/C20H38O2/c1-3-4-5-6-8-11-14-18-17-19(18)15-12-9-7-10-13-16-20(21)22-2/h18-19H,3-17H2,1-2H3/t18-,19+/m0/s1
Isomeric Smiles
CCCCCCCC[C@@H]1C[C@H]1CCCCCCCC(=O)OC
Cas Id
10152-62-2
Ob Score
21.1320
Mol Logp
6.2768
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
15
Drug Likeness
0.2630
Polar Surface Area
26.0000
Molecular Volume
256.0000
Alogp
7.0000

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
9,10-Methylene Octadecanoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
9,10-Methylene Octadecanoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
9,10-methylene octadecanoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
9,10-methylene octadecanoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
9,10-methylene octadecanoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
9,10-methylene octadecanoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl 8-[(1R,2S)-2-Octylcyclopropyl]Octanoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl 8-[(1r,2s)-2-octylcyclopropyl]octanoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl 8-[(1r,2s)-2-octylcyclopropyl]octanoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
methyl 8-[(1R,2S)-2-octylcyclopropyl]octanoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5135-07-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
5135-07-9
Role
alias
Source
HERB_v2
Preferred
No
Name
678186-52-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
678186-52-2
Role
alias
Source
HERB_v2
Preferred
No
Name
8-[(1R,2S)-2-octylcyclopropyl]caprylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
8-[(1R,2S)-2-octylcyclopropyl]octanoic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclopropaneoctanoic acid, 2-octyl-, methyl ester, (1R,2S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclopropaneoctanoic acid, 2-octyl-, methyl ester, (1R,2S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclopropaneoctanoic acid, 2-octyl-, methyl ester, cis-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclopropaneoctanoic acid, 2-octyl-, methyl ester, cis-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60464184
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60464184
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80789543
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80789543
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 8-(2-octylcyclopropyl)octanoate, cis-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 8-(2-octylcyclopropyl)octanoate, cis-
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 8-[(1R,2R)-2-octylcyclopropyl]octanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 8-[(1R,2R)-2-octylcyclopropyl]octanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl cis-9,10-methyleneoctadecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl cis-9,10-methyleneoctadecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
PD077083
Role
alias
Source
itcmdb_public
Preferred
No
Name
PD077083
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2505318
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2505318
Role
alias
Source
HERB_v2
Preferred
No
Name
WKDUVICSOMXTKJ-RBUKOAKNSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
WKDUVICSOMXTKJ-RBUKOAKNSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
cyclopropaneoetanoic acid,2-octyl-,methylester
Role
alias
Source
TCMBank
Preferred
No
Name
methyl 9(r),10(s)-methyleneoctadecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 9(r),10(s)-methyleneoctadecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl dihydrosterculate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
荔枝核
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LI ZHI HE
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Methyl 8-[(1R,2S)-2-Octylcyclopropyl]Octanoate5135-07-9678186-52-28-[(1R,2S)-2-octylcyclopropyl]caprylic acid methyl ester8-[(1R,2S)-2-octylcyclopropyl]octanoic acid methyl esterCyclopropaneoctanoic acid, 2-octyl-, methyl ester, (1R,2S)-Cyclopropaneoctanoic acid, 2-octyl-, methyl ester, cis-DTXSID60464184DTXSID80789543Methyl 8-(2-octylcyclopropyl)octanoate, cis-Methyl 8-[(1R,2R)-2-octylcyclopropyl]octanoateMethyl cis-9,10-methyleneoctadecanoatePD077083SCHEMBL2505318WKDUVICSOMXTKJ-RBUKOAKNSA-Ncyclopropaneoetanoic acid,2-octyl-,methylestermethyl 9(r),10(s)-methyleneoctadecanoatemethyl dihydrosterculate荔枝核LI ZHI HE5.理气药(22-22)qi-regulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
10152-62-2
Herb
HBIN013955HBIN035057
Npass
NPC136814
Tcmsp
MOL009095MOL009117
Sym Map
SMIT10276SMIT10292
Pub Chem
1138134571366172
Tcmbank
TCMBANKIN022239TCMBANKIN041101TCMBANKIN002633
Etcm Ingredient
9,10-methylene octadecanoatemethyl dihydrosterculate
Itcmdb Generated
ITX-INGREDIENT-D87255049E98ITX-INGREDIENT-AB0224E4E899ITX-INGREDIENT-E7F03F4BF250

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
7
In Ch I
InChI=1S/C20H38O2/c1-3-4-5-6-8-11-14-18-17-19(18)15-12-9-7-10-13-16-20(21)22-2/h18-19H,3-17H2,1-2H3/t18-,19+/m0/s1InChI=1S/C20H38O2/c1-3-4-5-6-8-11-14-18-17-19(18)15-12-9-7-10-13-16-20(21)22-2/h18-19H,3-17H2,1-2H3/t18-,19-/m1/s1
Mol Wt
310.522
Cas Id
10152-62-2
Smiles
C([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@@]1([H])C([H])([H])[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([ H])C(OC([H])([H])[H])=O
37 Flag
37
C Count
20
Mol Log P
6.276800000000007
N Count
0
O Count
2
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
WKDUVICSOMXTKJ-RBUKOAKNSA-NWKDUVICSOMXTKJ-RTBURBONSA-N
Ob Score
21.1319707121.13197121.132
Suppress
0
Tcm Name
荔枝核
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/核桃仁/Structure/9,10-methylene octadecanoate.mol2
Num Hdonors
0
Tcm Name En
LI ZHI HE
Level1 Name
5.理气药(22-22)
Num H Donors
0
Drug Likeness
0.263
Num Hacceptors
2
Level1 Name En
qi-regulating medicinal
Isomeric Smiles
CCCCCCCC[C@@H]1C[C@H]1CCCCCCCC(=O)OCCCCCCCCC[C@H]1C[C@H]1CCCCCCCC(=O)OC
Molecule Weight
310.58
Num H Acceptors
2
Canonical Smiles
CCCCCCCCC1CC1CCCCCCCC(=O)OC
Herb Alias Names
DTXSID807895435135-07-9Methyl 8-[(1R,2R)-2-octylcyclopropyl]octanoate
Molecular Weight
310.290
Molecular Volume
256
Molecular Weight
310.51
Molecular Formula
C20H38O2
Molecular Formula
C20H38O2
Molecular Formula
C20H38O2
Num Rotatable Bonds
15
Num Rotatable Bonds
16
Molecular Polar Surface Area
26
Fda Maximum Daily Dose (Fdamdd)
0.030
Quantitative Estimate Of Drug Likeness（Qed）
0.263