ITCMDBv1
IngredientID 28808

Oxostephamiersine

C21H25NO7

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
28808
Core Entity Id
35207
Source Entity Count
1
Preferred Name
Oxostephamiersine
Name En
Pubchem Id
101673501
Smiles Canonical
CN1C(=O)CC23C14CC(C5=C2C(=C(C=C5)OC)OC)OC4(C(C(=O)C3)OC)OC
Molecular Formula
C21H25NO7
Molecular Weight
403.4310
Inchikey
UMLCCHVXIGOAFZ-NAHVHIFSSA-N
Inchi
InChI=1S/C21H25NO7/c1-22-15(24)10-19-8-12(23)18(27-4)21(28-5)20(19,22)9-14(29-21)11-6-7-13(25-2)17(26-3)16(11)19/h6-7,14,18H,8-10H2,1-5H3/t14-,18+,19+,20-,21-/m0/s1
Isomeric Smiles
CN1C(=O)C[C@@]23[C@]14C[C@@H](C5=C2C(=C(C=C5)OC)OC)O[C@]4([C@@H](C(=O)C3)OC)OC
Cas Id
Ob Score
Mol Logp
1.3480
Num H Donors
0
Num H Acceptors
7
Num Rotatable Bonds
4
Drug Likeness
0.7500
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Oxostephamiersine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oxostephamiersine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Oxostephamiersine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
oxostephamiersine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,8S,10S,11R,12R)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo(8.4.3.18,11.01,10.02,7)octadeca-2(7),3,5-triene-13,16-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,8S,10S,11R,12R)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo(8.4.3.18,11.01,10.02,7)octadeca-2(7),3,5-triene-13,16-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
4QOA0KT9IW
Role
alias
Source
itcmdb_public
Preferred
No
Name
4QOA0KT9IW
Role
alias
Source
HERB_v2
Preferred
No
Name
52466-83-8
Role
alias
Source
HERB_v2
Preferred
No
Name
52466-83-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
HASUBANAN-6,16-DIONE, 8,10-EPOXY-3,4,7,8-TETRAMETHOXY-17-METHYL-, (7.ALPHA.,8.BETA.,10.BETA.)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hasubanan-6,16-dione, 8,10-epoxy-3,4,7,8-tetramethoxy-17-methyl-, (7alpha,8beta,10beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27260371
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27260371
Role
alias
Source
HERB_v2
Preferred
No
Name
Stephamiersine, oxo-
Role
alias
Source
HERB_v2
Preferred
No
Name
Stephamiersine, oxo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-4QOA0KT9IW
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-4QOA0KT9IW
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxoepistephamiersine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
oxoepistephamiersine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(8R,10S,12S)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-triene-13,16-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4,7,8-Tetramethoxy-17-methyl-8,10-epoxyhasubanan-6,16-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
51804-68-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948720
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80966130
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hasubanan-6,16-dione, 8,10-epoxy-3,4,7,8-tetramethoxy-17-methyl-, (7beta,8beta,10beta)-
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1R,8S,10S,11R,12R)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo(8.4.3.18,11.01,10.02,7)octadeca-2(7),3,5-triene-13,16-dione4QOA0KT9IW52466-83-8HASUBANAN-6,16-DIONE, 8,10-EPOXY-3,4,7,8-TETRAMETHOXY-17-METHYL-, (7.ALPHA.,8.BETA.,10.BETA.)-Hasubanan-6,16-dione, 8,10-epoxy-3,4,7,8-tetramethoxy-17-methyl-, (7alpha,8beta,10beta)-Q27260371Stephamiersine, oxo-UNII-4QOA0KT9IWOxoepistephamiersine(8R,10S,12S)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-triene-13,16-dione3,4,7,8-Tetramethoxy-17-methyl-8,10-epoxyhasubanan-6,16-dione51804-68-3AKOS032948720DTXSID80966130Hasubanan-6,16-dione, 8,10-epoxy-3,4,7,8-tetramethoxy-17-methyl-, (7beta,8beta,10beta)-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN038461HBIN038449
Npass
NPC147370
Tcmid
1641316317
Pub Chem
101673501102004471179590
Tcmbank
TCMBANKIN046397TCMBANKIN039817
Etcm Ingredient
OxostephamiersineOxoepistephamiersine
Itcmdb Generated
ITX-INGREDIENT-D5E4BD611521ITX-INGREDIENT-D9400727DC08

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C21H25NO7/c1-22-15(24)10-19-8-12(23)18(27-4)21(28-5)20(19,22)9-14(29-21)11-6-7-13(25-2)17(26-3)16(11)19/h6-7,14,18H,8-10H2,1-5H3/t14-,18+,19+,20-,21-/m0/s1
Mol Wt
403.4310000000002
Smiles
CN1C(=O)CC23C14CC(C5=C2C(=C(C=C5)OC)OC)OC4(C(C(=O)C3)OC)OC
Mol Log P
1.348
In Ch Ikey
UMLCCHVXIGOAFZ-NAHVHIFSSA-N
Mol2 Path
/TCM_database/2007_3d_all/16424.mol2
Reference
2872
Num Hdonors
0
Drug Likeness
0.75
Num Hacceptors
7
Isomeric Smiles
CN1C(=O)C[C@@]23[C@]14C[C@@H](C5=C2C(=C(C=C5)OC)OC)O[C@]4([C@@H](C(=O)C3)OC)OC
Canonical Smiles
CN1C(=O)CC23C14CC(C5=C2C(=C(C=C5)OC)OC)OC4(C(C(=O)C3)OC)OC
Herb Alias Names
Stephamiersine, oxo-UNII-4QOA0KT9IW4QOA0KT9IW52466-83-8Hasubanan-6,16-dione, 8,10-epoxy-3,4,7,8-tetramethoxy-17-methyl-, (7alpha,8beta,10beta)-HASUBANAN-6,16-DIONE, 8,10-EPOXY-3,4,7,8-TETRAMETHOXY-17-METHYL-, (7.ALPHA.,8.BETA.,10.BETA.)-(1R,8S,10S,11R,12R)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo(8.4.3.18,11.01,10.02,7)octadeca-2(7),3,5-triene-13,16-dione(1R,8S,10S,11R,12R)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-triene-13,16-dioneQ27260371
Molecular Weight
403.160
Molecular Weight
403.4 g/mol
Molecular Formula
C21H25NO7
Molecular Formula
C21H25NO7
Molecular Formula
C21H25NO7
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.710
Quantitative Estimate Of Drug Likeness（Qed）
0.750