ITCMDBv1
IngredientID 5334

(3s,5r,6s,7 e)-5,6-epoxy-3-hydroxy-7-megastigmen-9-one

C13H20O3

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5334
Core Entity Id
9118
Source Entity Count
1
Preferred Name
(3s,5r,6s,7 e)-5,6-epoxy-3-hydroxy-7-megastigmen-9-one
Name En
Pubchem Id
14605580
Smiles Canonical
CC(=O)C=CC12C(CC(CC1(O2)C)O)(C)C
Molecular Formula
C13H20O3
Molecular Weight
224.3000
Inchikey
VYKLRWGPNUVKNC-IRIVYCKASA-N
Inchi
InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3/b6-5+/t10-,12+,13-/m0/s1
Isomeric Smiles
CC(=O)/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C
Cas Id
Ob Score
Mol Logp
1.8402
Num H Donors
1
Num H Acceptors
3
Num Rotatable Bonds
2
Drug Likeness
0.5750
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(3 S, 5R, 6S, 7E)-5,6-Epoxy-3-Hydroxy 7-Megastigmen-9-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3S,5R,6S,7E)-5,6-Epoxy-3-hydroxy-7-megastigmen-9-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3s,5r,6s,7 e)-5,6-epoxy-3-hydroxy-7-megastigmen-9-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3s,5r,6s,7 e)-5,6-epoxy-3-hydroxy-7-megastigmen-9-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
派克夜香树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PA KE YE XIANG SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Parqui Cestrum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL2392397
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2392397
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL17407682
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL17407682
Role
alias
Source
itcmdb_public
Preferred
No
Name
Annuionone D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Annuionone d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
栽培向日葵叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZAI PEI XIANG RI KUI YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cultivated Sunflower Leaf*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3S,5S,6S)-9-Apo-3-hydroxy-5,6-epoxy-5,6-dihydro-beta-caroten-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-4-((1R,4S,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo(4.1.0)heptan-1-yl)but-3-en-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-4-[(1R,4S,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
61116-99-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69775
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2392398
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27138117
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S, 5R, 6S, 7E)-5, 6-Epoxy-3-Hydroxy-7-Megastigmene-9-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3S, 5R, 6S, 7E)-5, 6-epoxy-3-hydroxy-7-megastigmene-9-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3 S, 5R, 6S, 7E)-5,6-epoxy-3-hydroxy 7-megastigmen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,5R,6S,7E)-5,6-epoxy-3-hydroxy-7-megaslig-men-9-one
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3 S, 5R, 6S, 7E)-5,6-Epoxy-3-Hydroxy 7-Megastigmen-9-One(3S,5R,6S,7E)-5,6-Epoxy-3-hydroxy-7-megastigmen-9-one派克夜香树PA KE YE XIANG SHUParqui CestrumCHEMBL2392397SCHEMBL17407682Annuionone D栽培向日葵叶ZAI PEI XIANG RI KUI YECultivated Sunflower Leaf*(3S,5S,6S)-9-Apo-3-hydroxy-5,6-epoxy-5,6-dihydro-beta-caroten-9-one(E)-4-((1R,4S,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo(4.1.0)heptan-1-yl)but-3-en-2-one(E)-4-[(1R,4S,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-2-one61116-99-2CHEBI:69775CHEMBL2392398Q27138117(3S, 5R, 6S, 7E)-5, 6-Epoxy-3-Hydroxy-7-Megastigmene-9-One(3S,5R,6S,7E)-5,6-epoxy-3-hydroxy-7-megaslig-men-9-one

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN009654HBIN016242HBIN009653HBIN009655HBIN009656
Npass
NPC191254NPC103014
Tcmid
41366428404284571221335
Sym Map
SMIT19809SMIT19834
Pub Chem
1460558014605579
Tcmbank
TCMBANKIN010710TCMBANKIN008321TCMBANKIN058919
Itcmdb Generated
ITX-INGREDIENT-E232C76ADEA5ITX-INGREDIENT-ED59A58EF829ITX-INGREDIENT-77E66DCA5D0EITX-INGREDIENT-EA4F9472FB15

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3/b6-5+/t10-,12+,13-/m0/s1
Mol Wt
224.3
Smiles
CC(=O)C=CC12C(CC(CC1(O2)C)O)(C)C
Mol Log P
1.8402
Version
v2
In Ch Ikey
VYKLRWGPNUVKNC-IRIVYCKASA-N
Suppress
0
Tcm Name
派克夜香树
Tcm Name2
PA KE YE XIANG SHU
Mol2 Path
/TCM_database/2007_3d_all/07123.mol2
Reference
3776
Num Hdonors
1
Tcm Name En
Parqui Cestrum
Drug Likeness
0.575
Num Hacceptors
3
Isomeric Smiles
CC(=O)/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C
Canonical Smiles
CC(=O)C=CC12C(CC(CC1(O2)C)O)(C)C
Herb Alias Names
CHEMBL2392397SCHEMBL17407682
Molecular Weight
224.3 g/mol
Molecular Formula
C13H20O3
Molecular Formula
C13H20O3
Num Rotatable Bonds
2