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
Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24097
- Core Entity Id
- 29969
- Source Entity Count
- 1
- Preferred Name
- Lactiflorasyne
- Name En
- Pubchem Id
- 147110
- Smiles Canonical
- CC#CC#COC1=CC2(CCC(CO2)OC(=O)CC(C)C)C3C1O3
- Molecular Formula
- C19H22O5
- Molecular Weight
- 330.3800
- Inchikey
- RYAXKMRZPSXCFZ-LEWXTWDNSA-N
- Inchi
- InChI=1S/C19H22O5/c1-4-5-6-9-21-15-11-19(18-17(15)24-18)8-7-14(12-22-19)23-16(20)10-13(2)3/h11,13-14,17-18H,7-8,10,12H2,1-3H3/t14?,17-,18-,19-/m1/s1
- Isomeric Smiles
- CC#CC#COC1=C[C@]2(CCC(CO2)OC(=O)CC(C)C)[C@H]3[C@@H]1O3
- Cas Id
- Ob Score
- Mol Logp
- 2.1592
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lactiflorasyne
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Lactiflorasyne
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lactiflorasyne
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Lactiflorasyne
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lactiflorasyne
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lactiflorasyne
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
鸭脚艾
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YA JIAO AI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ghostplant Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,2R,5S)-4-(penta-1,3-diyn-1-yloxy)-3',4',5',6'-tetrahydro-6-oxaspiro[bicyclo[3.1.0]hexane-2,2'-pyran]-3-en-5'-yl 3-methylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,5S)-4-(penta-1,3-diyn-1-yloxy)-3',4',5',6'-tetrahydro-6-oxaspiro[bicyclo[3.1.0]hexane-2,2'-pyran]-3-en-5'-yl 3-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2-penta-1,3-diynoxyspiro[6-oxabicyclo[3.1.0]hex-2-ene-4,6'-oxane]-3'-yl) 3-methylbutanoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2-penta-1,3-diynoxyspiro[6-oxabicyclo[3.1.0]hex-2-ene-4,6'-oxane]-3'-yl) 3-methylbutanoate
Role
alias
Source
TCMBank
Preferred
No
Name
107259-45-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
107259-45-0
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(Penta-1,3-diyn-1-yl)oxy]spiro[6-oxabicyclo[3.1.0]hex-3-ene-2,2'-oxan]-5'-yl 3-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(Penta-1,3-diyn-1-yl)oxy]spiro[6-oxabicyclo[3.1.0]hex-3-ene-2,2'-oxan]-5'-yl 3-methylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSXGM
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NSXGM
Role
alias
Source
TCMBank
Preferred
No
Name
Butanoic acid, 3-methyl-, 3',4',5',6'-tetrahydro-4-(1,3-pentadiynyloxy)spiro(6-oxabicyclo(3.1.0)hex-3-ene-2,2'-(2H)pyran)-5'-yl ester, (1R-(1alpha,2beta(R*),5alpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanoic acid, 3-methyl-, 3',4',5',6'-tetrahydro-4-(1,3-pentadiynyloxy)spiro(6-oxabicyclo(3.1.0)hex-3-ene-2,2'-(2H)pyran)-5'-yl ester, (1R-(1alpha,2beta(R*),5alpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40910275
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40910275
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,4R,5R)-2-penta-1,3-diynoxyspiro[6-oxabicyclo[3.1.0]hex-2-ene-4,6'-oxane]-3'-yl] 3-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,4R,5R)-2-penta-1,3-diynoxyspiro[6-oxabicyclo[3.1.0]hex-2-ene-4,6'-oxane]-3'-yl] 3-methylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
鸭脚艾YA JIAO AIGhostplant Wormwood(1R,2R,5S)-4-(penta-1,3-diyn-1-yloxy)-3',4',5',6'-tetrahydro-6-oxaspiro[bicyclo[3.1.0]hexane-2,2'-pyran]-3-en-5'-yl 3-methylbutanoate(2-penta-1,3-diynoxyspiro[6-oxabicyclo[3.1.0]hex-2-ene-4,6'-oxane]-3'-yl) 3-methylbutanoate107259-45-04-[(Penta-1,3-diyn-1-yl)oxy]spiro[6-oxabicyclo[3.1.0]hex-3-ene-2,2'-oxan]-5'-yl 3-methylbutanoateAC1NSXGMButanoic acid, 3-methyl-, 3',4',5',6'-tetrahydro-4-(1,3-pentadiynyloxy)spiro(6-oxabicyclo(3.1.0)hex-3-ene-2,2'-(2H)pyran)-5'-yl ester, (1R-(1alpha,2beta(R*),5alpha))-DTXSID40910275[(1S,4R,5R)-2-penta-1,3-diynoxyspiro[6-oxabicyclo[3.1.0]hex-2-ene-4,6'-oxane]-3'-yl] 3-methylbutanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032530
Tcmid
12432
Sym Map
SMIT16235
Tcm Id
3088
Pub Chem
147110
Tcmbank
TCMBANKIN045683
Etcm Ingredient
Lactiflorasyne
Itcmdb Generated
ITX-INGREDIENT-DEFF0501F6CA
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H22O5/c1-4-5-6-9-21-15-11-19(18-17(15)24-18)8-7-14(12-22-19)23-16(20)10-13(2)3/h11,13-14,17-18H,7-8,10,12H2,1-3H3/t14?,17-,18-,19-/m1/s1
Mol Wt
330.38
Mol Log P
2.1592
Version
v1,v2
In Ch Ikey
RYAXKMRZPSXCFZ-LEWXTWDNSA-N
Suppress
0
Tcm Name
鸭脚艾
Tcm Name2
YA JIAO AI
Mol2 Path
/TCM_database/2007_3d_all/12437.mol2
Reference
66
Num Hdonors
0
Tcm Name En
Ghostplant Wormwood
Drug Likeness
0.449
Num Hacceptors
5
Isomeric Smiles
CC#CC#COC1=C[C@]2(CCC(CO2)OC(=O)CC(C)C)[C@H]3[C@@H]1O3
Canonical Smiles
CC#CC#COC1=CC2(CCC(CO2)OC(=O)CC(C)C)C3C1O3
Herb Alias Names
107259-45-0[(1S,4R,5R)-2-penta-1,3-diynoxyspiro[6-oxabicyclo[3.1.0]hex-2-ene-4,6'-oxane]-3'-yl] 3-methylbutanoate(1R,2R,5S)-4-(penta-1,3-diyn-1-yloxy)-3',4',5',6'-tetrahydro-6-oxaspiro[bicyclo[3.1.0]hexane-2,2'-pyran]-3-en-5'-yl 3-methylbutanoateButanoic acid, 3-methyl-, 3',4',5',6'-tetrahydro-4-(1,3-pentadiynyloxy)spiro(6-oxabicyclo(3.1.0)hex-3-ene-2,2'-(2H)pyran)-5'-yl ester, (1R-(1alpha,2beta(R*),5alpha))-DTXSID409102754-[(Penta-1,3-diyn-1-yl)oxy]spiro[6-oxabicyclo[3.1.0]hex-3-ene-2,2'-oxan]-5'-yl 3-methylbutanoate
Molecular Weight
330.150
Molecular Weight
330.4 g/mol
Molecule Formula
C19H22O5
Molecular Formula
C19H22O5
Molecular Formula
C19H22O5
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.784
Quantitative Estimate Of Drug Likeness（Qed）
0.449