Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 13Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17523
- Core Entity Id
- 22646
- Source Entity Count
- 1
- Preferred Name
- Dog
- Name En
- Pubchem Id
- 148879
- Smiles Canonical
- CC12CCC(CC1CCC3C2CC(C4(C3(CCC4C5=CC(=O)OC5)O)C)O)O
- Molecular Formula
- C19H36O5
- Molecular Weight
- 344.4920
- Inchikey
- ZQBULZYTDGUSSK-KRWDZBQOSA-N
- Inchi
- InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3/t17-/m0/s1
- Isomeric Smiles
- CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC
- Cas Id
- 1672-46-4
- Ob Score
- 10.0730
- Mol Logp
- 4.1547
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.3360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dog
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
DOG
Role
preferred
Source
TCMBank
Preferred
Yes
Name
DOG
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dog
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dog
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dog
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3beta,5beta,12beta)-3,12,14-Trihydroxycard-20(22)-enolide
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-3-Hydroxypropane-1,2-diyl dioctanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-3-Hydroxypropane-1,2-diyl dioctanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Dicapryloyl-sn-glycerol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Dicapryloyl-sn-glycerol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-dioctanoyl-sn-glycerol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-dioctanoyl-sn-glycerol
Role
alias
Source
HERB_v2
Preferred
No
Name
1672-46-4
Role
alias
Source
TCMBank
Preferred
No
Name
3-beta,12,14-Trioxy-carden-(20:22)-olid [German]
Role
alias
Source
TCMBank
Preferred
No
Name
3-beta,12,14-Trioxy-digen-(20:22)-olid [German]
Role
alias
Source
TCMBank
Preferred
No
Name
3-beta,12-beta,14-Trihydroxy-card-20(22)-enolide
Role
alias
Source
TCMBank
Preferred
No
Name
3beta,12beta,14-trihydroxy-5beta-card-20(22)-enolide
Role
alias
Source
TCMBank
Preferred
No
Name
4-(3,12,14-TRIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-18-04-00380 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
5-beta-CARD-20(22)-ENOLIDE, 3-beta,12-beta,14-TRIHYDROXY-
Role
alias
Source
TCMBank
Preferred
No
Name
60514-48-9
Role
alias
Source
HERB_v2
Preferred
No
Name
60514-48-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
BPBio1_000734
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0096479
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_000666
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:42098
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL55267
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL55267
Role
alias
Source
HERB_v2
Preferred
No
Name
Card-20(22)-enolide, 3,12,14-trihydroxy-, (3-beta,5-beta,12-beta)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Cardogenen-(20:22)-triol-(3-beta,12,14) [German]
Role
alias
Source
TCMBank
Preferred
No
Name
D-alpha,beta-Dicaprylin
Role
alias
Source
HERB_v2
Preferred
No
Name
D-alpha,beta-Dicaprylin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dicaprylglyceride
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dicaprylglyceride
Role
alias
Source
HERB_v2
Preferred
No
Name
Digoxigenine
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 216-806-2
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 7108
Role
alias
Source
TCMBank
Preferred
No
Name
Lanadigenin
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick0_000883
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick1_000883
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick2_000883
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick3_000883
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_002885
Role
alias
Source
TCMBank
Preferred
No
Name
ST056392
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC03982471
Role
alias
Source
TCMBank
Preferred
No
Name
[(2S)-3-hydroxy-2-octanoyloxypropyl] octanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S)-3-hydroxy-2-octanoyloxypropyl] octanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
delta-sup(20:22)-3-beta,12-beta,14,21-Tetrahydroxynorcholenic acid lactone
Role
alias
Source
TCMBank
Preferred
No
Name
sn-1,2-Dioctanoylglycerol
Role
alias
Source
HERB_v2
Preferred
No
Name
sn-1,2-Dioctanoylglycerol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3beta,5beta,12beta)-3,12,14-Trihydroxycard-20(22)-enolide(S)-3-Hydroxypropane-1,2-diyl dioctanoate1,2-Dicapryloyl-sn-glycerol1,2-dioctanoyl-sn-glycerol1672-46-43-beta,12,14-Trioxy-carden-(20:22)-olid [German]3-beta,12,14-Trioxy-digen-(20:22)-olid [German]3-beta,12-beta,14-Trihydroxy-card-20(22)-enolide3beta,12beta,14-trihydroxy-5beta-card-20(22)-enolide4-(3,12,14-TRIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2-one5-18-04-00380 (Beilstein Handbook Reference)5-beta-CARD-20(22)-ENOLIDE, 3-beta,12-beta,14-TRIHYDROXY-60514-48-9BPBio1_000734BRN 0096479BSPBio_000666CHEBI:42098CHEMBL55267Card-20(22)-enolide, 3,12,14-trihydroxy-, (3-beta,5-beta,12-beta)- (9CI)Cardogenen-(20:22)-triol-(3-beta,12,14) [German]D-alpha,beta-DicaprylinDicaprylglycerideDigoxigenineEINECS 216-806-2HSDB 7108LanadigeninPrestwick0_000883Prestwick1_000883Prestwick2_000883Prestwick3_000883SPBio_002885ST056392ZINC03982471[(2S)-3-hydroxy-2-octanoyloxypropyl] octanoatedelta-sup(20:22)-3-beta,12-beta,14,21-Tetrahydroxynorcholenic acid lactonesn-1,2-Dioctanoylglycerol
Cross References
Trusted external identifiers retained for this final record.
Cas
1672-46-4
Herb
HBIN024393
Npass
NPC189588
Tcmsp
MOL008544
Sym Map
SMIT09816
Pub Chem
14887915478
Tcmbank
TCMBANKIN035745
Etcm Ingredient
DOG
Itcmdb Generated
ITX-INGREDIENT-A07929FBDFCA
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3/t17-/m0/s1
Mol Wt
344.4920000000002
Cas Id
1672-46-4
Smiles
CC12CCC(CC1CCC3C2CC(C4(C3(CCC4C5=CC(=O)OC5)O)C)O)O
Mol Log P
4.154700000000004
Version
v1,v2
In Ch Ikey
ZQBULZYTDGUSSK-KRWDZBQOSA-N
Ob Score
10.07310.0734909410.073491
Suppress
0
Num Hdonors
1
Drug Likeness
0.336
Num Hacceptors
5
Isomeric Smiles
CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC
Molecule Weight
390.57
Canonical Smiles
CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC
Herb Alias Names
1,2-dioctanoyl-sn-glycerol60514-48-9sn-1,2-Dioctanoylglycerol(S)-3-Hydroxypropane-1,2-diyl dioctanoateDicaprylglyceride1,2-Dicapryloyl-sn-glycerolD-alpha,beta-Dicaprylin[(2S)-3-hydroxy-2-octanoyloxypropyl] octanoateCHEMBL55267
Molecular Weight
390.240
Molecular Weight
390.51
Molecular Formula
C23H34O5
Molecular Formula
C23H34O5
Molecular Formula
C19H36O5
Num Rotatable Bonds
16
Fda Maximum Daily Dose (Fdamdd)
0.912
Quantitative Estimate Of Drug Likeness（Qed）
0.588