ITCMDBv1
IngredientID 17803

(e,9s,12r,13r)-9,12,13-trihydroxyoctadec-10-enoic acid

C18H34O5

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Herb: 3Ingredient: 1Target: 6Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17803
Core Entity Id
22960
Source Entity Count
1
Preferred Name
(e,9s,12r,13r)-9,12,13-trihydroxyoctadec-10-enoic acid
Name En
Pubchem Id
11099581
Smiles Canonical
CCCCCC(C(C=CC(CCCCCCCC(=O)O)O)O)O
Molecular Formula
C18H34O5
Molecular Weight
330.4650
Inchikey
MDIUMSLCYIJBQC-WFZKJPOOSA-N
Inchi
InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16+,17+/m0/s1
Isomeric Smiles
CCCCC[C@H]([C@@H](/C=C/[C@H](CCCCCCCC(=O)O)O)O)O
Cas Id
29907-56-0
Ob Score
12.6930
Mol Logp
3.0209
Num H Donors
4
Num H Acceptors
4
Num Rotatable Bonds
15
Drug Likeness
0.2730
Polar Surface Area
98.0000
Molecular Volume
247.0000
Alogp
4.0000

Names

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

Name
(E,9S,12R,13R)-9,12,13-Trihydroxyoctadec-10-Enoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(E,9S,12R,13R)-9,12,13-Trihydroxyoctadec-10-Enoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(E,9S,12R,13R)-9,12,13-trihydroxyoctadec-10-enoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(E,9S,12R,13R)-9,12,13-trihydroxyoctadec-10-enoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(e,9s,12r,13r)-9,12,13-trihydroxyoctadec-10-enoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(e,9s,12r,13r)-9,12,13-trihydroxyoctadec-10-enoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(9s,12r,13r)-(e)-9,12,13-trihydroxy-10-octadecaenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(9s,12r,13r)-(e)-9,12,13-trihydroxy-10-octadecaenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
9S,12R,13R-10E-TriHOME
Role
alias
Source
HERB_v2
Preferred
No
Name
9S,12R,13R-10E-TriHOME
Role
alias
Source
itcmdb_public
Preferred
No
Name
9S,12R,13R-trihydroxy-10E-octadecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
9S,12R,13R-trihydroxy-10E-octadecenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
9S,12R,13R-trihydroxyoctadec-10E-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
9S,12R,13R-trihydroxyoctadec-10E-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pinellic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pinellic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(E,9S,12S,13S)-9,12,13-trihydroxyoctadec-10-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
9(S),12(S),13(S)-TriHOME
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,12,13-TriHOME
Role
alias
Source
HERB_v2
Preferred
No
Name
97134-11-7
Role
alias
Source
HERB_v2
Preferred
No
Name
9S,12S,13S-trihydroxy-10E-octadecenoate
Role
alias
Source
HERB_v2
Preferred
No
Name
9S,12S,13S-trihydroxy-10E-octadecenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:34506
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydrofulgidic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(9S,12S,13S)-trihydroxy-10E-octadecenoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
9S, 12S, 13S-trihydroxy-10E-octadecenoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
半夏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAN XIA
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.温化寒痰药(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
cold-phlegm resolving and warming medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(9s,12r,13r)-(e)-9,12,13-trihydroxy-10-octadecaenoic acid9S,12R,13R-10E-TriHOME9S,12R,13R-trihydroxy-10E-octadecenoic acid9S,12R,13R-trihydroxyoctadec-10E-enoic acidPinellic Acid(E,9S,12S,13S)-9,12,13-trihydroxyoctadec-10-enoic acid9(S),12(S),13(S)-TriHOME9,12,13-TriHOME97134-11-79S,12S,13S-trihydroxy-10E-octadecenoate9S,12S,13S-trihydroxy-10E-octadecenoic acidCHEBI:34506Dihydrofulgidic acid(9S,12S,13S)-trihydroxy-10E-octadecenoic acid9S, 12S, 13S-trihydroxy-10E-octadecenoic acid半夏BAN XIA9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal1.温化寒痰药(8-8)cold-phlegm resolving and warming medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
29907-56-0
Herb
HBIN024744HBIN039944
Npass
NPC153594
Tcmid
33789
Tcmsp
MOL009183
Sym Map
SMIT10347SMIT26153
Pub Chem
110995819858729
Tcmbank
TCMBANKIN009974TCMBANKIN023342TCMBANKIN034326
Etcm Ingredient
(E,9S,12R,13R)-9,12,13-trihydroxyoctadec-10-enoic acid(9S,12S,13S)-trihydroxy-10E-octadecenoic acid
Itcmdb Generated
ITX-INGREDIENT-2BFD2249D41CITX-INGREDIENT-91A763673676ITX-INGREDIENT-BBDBC26C56AB

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
4
In Ch I
InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16+,17+/m0/s1
Mol Wt
330.4649999999999
Cas Id
29907-56-0
Smiles
CCCCCC(C(C=CC(CCCCCCCC(=O)O)O)O)O
37 Flag
37
C Count
18
Mol Log P
3.020900000000002
N Count
0
O Count
5
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
MDIUMSLCYIJBQC-WFZKJPOOSA-N
Ob Score
12.69312.69316712.69316718
Suppress
0
Tcm Name
半夏
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/1.温化寒痰药(8-8)/半夏/structure/9S, 12S, 13S-trihydroxy-10E-octadecenoic acid.mol2
Num Hdonors
4
Tcm Name En
BAN XIA
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
1.温化寒痰药(8-8)
Num H Donors
4
Drug Likeness
0.273
Num Hacceptors
4
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cold-phlegm resolving and warming medicinal
Isomeric Smiles
CCCCC[C@H]([C@@H](/C=C/[C@H](CCCCCCCC(=O)O)O)O)O
Molecule Weight
330.52
Num H Acceptors
5
Canonical Smiles
CCCCCC(C(C=CC(CCCCCCCC(=O)O)O)O)O
Herb Alias Names
9S,12R,13R-10E-TriHOME9S,12R,13R-trihydroxy-10E-octadecenoic acid9S,12R,13R-trihydroxyoctadec-10E-enoic acid(9s,12r,13r)-(e)-9,12,13-trihydroxy-10-octadecaenoic acid
Molecular Weight
330.240
Molecular Volume
247
Molecular Weight
330.46
Molecule Formula
C18H34O5
Molecular Formula
C18H34O5
Molecular Formula
C18H34O5
Molecular Formula
C18H34O5
Num Rotatable Bonds
15
Num Rotatable Bonds
15
Molecular Polar Surface Area
98
Fda Maximum Daily Dose (Fdamdd)
0.018
Quantitative Estimate Of Drug Likeness（Qed）
0.273