ITCMDBv1
IngredientID 25501

Majucin

C15H20O8

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
25501
Core Entity Id
31539
Source Entity Count
1
Preferred Name
Majucin
Name En
Pubchem Id
3086559
Smiles Canonical
CC1CC(C2(C13CC(C4(C2(COC4=O)C)O)OC(=O)C3O)O)O
Molecular Formula
C15H20O8
Molecular Weight
328.3170
Inchikey
VXDVFPLMCHUTNP-KXGILDKWSA-N
Inchi
InChI=1S/C15H20O8/c1-6-3-7(16)15(21)12(2)5-22-11(19)14(12,20)8-4-13(6,15)9(17)10(18)23-8/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7-,8-,9+,12-,13+,14-,15+/m1/s1
Isomeric Smiles
C[C@@H]1C[C@H]([C@]2([C@@]13C[C@H]([C@@]4([C@]2(COC4=O)C)O)OC(=O)[C@@H]3O)O)O
Cas Id
Ob Score
Mol Logp
-1.9112
Num H Donors
4
Num H Acceptors
8
Num Rotatable Bonds
0
Drug Likeness
0.3790
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Majucin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Majucin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Majucin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
majucin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2R,4R,5R,6S,10R,11R,14R)-4,5,10,14-tetrahydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R,4R,5R,6S,10R,11R,14R)-4,5,10,14-tetrahydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
114687-97-7
Role
alias
Source
HERB_v2
Preferred
No
Name
114687-97-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
3a,7,10,10a-Tetrahydroxy-8,10b-dimethyloctahydro-3H-4,7a-methanocyclopenta[e]furo[3,4-c]oxocine-3,6(7H)-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
3a,7,10,10a-Tetrahydroxy-8,10b-dimethyloctahydro-3H-4,7a-methanocyclopenta[e]furo[3,4-c]oxocine-3,6(7H)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,7a-Methano-3H,7aH-cyclopenta(e)furo(3,4-c)oxocin-3,6(7H)-dione, octahydro-3a,7,10,10a-tetrahydroxy-8,10b-dimethyl-, (3aR-(3a-alpha,4-alpha,7-beta,7a-alpha,8-beta,10-alpha,10a-alpha,10b-alpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
4,7a-Methano-3H,7aH-cyclopenta(e)furo(3,4-c)oxocin-3,6(7H)-dione, octahydro-3a,7,10,10a-tetrahydroxy-8,10b-dimethyl-, (3aR-(3a-alpha,4-alpha,7-beta,7a-alpha,8-beta,10-alpha,10a-alpha,10b-alpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,7a-Methano-3H,7aH-cyclopenta[e]furo[3,4-c]oxocin-3,6(7H)-dione, octahydro-3a,7,10,10a-tetrahydroxy-8,10b-dimethyl-, (3aR,4R,7R,7aS,8R,10R,10aR,10bS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4,7a-Methano-3H,7aH-cyclopenta[e]furo[3,4-c]oxocin-3,6(7H)-dione, octahydro-3a,7,10,10a-tetrahydroxy-8,10b-dimethyl-, (3aR,4R,7R,7aS,8R,10R,10aR,10bS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040752917
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040752917
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5179957
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL5179957
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90921457
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90921457
Role
alias
Source
HERB_v2
Preferred
No
Name
KH_LIT2_majucin
Role
alias
Source
itcmdb_public
Preferred
No
Name
KH_LIT2_majucin
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,2R,4R,5R,6S,10R,11R,14R)-4,5,10,14-tetrahydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione114687-97-73a,7,10,10a-Tetrahydroxy-8,10b-dimethyloctahydro-3H-4,7a-methanocyclopenta[e]furo[3,4-c]oxocine-3,6(7H)-dione4,7a-Methano-3H,7aH-cyclopenta(e)furo(3,4-c)oxocin-3,6(7H)-dione, octahydro-3a,7,10,10a-tetrahydroxy-8,10b-dimethyl-, (3aR-(3a-alpha,4-alpha,7-beta,7a-alpha,8-beta,10-alpha,10a-alpha,10b-alpha))-4,7a-Methano-3H,7aH-cyclopenta[e]furo[3,4-c]oxocin-3,6(7H)-dione, octahydro-3a,7,10,10a-tetrahydroxy-8,10b-dimethyl-, (3aR,4R,7R,7aS,8R,10R,10aR,10bS)-AKOS040752917CHEMBL5179957DTXSID90921457KH_LIT2_majucin

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN034296
Npass
NPC30770
Tcmid
13402
Pub Chem
3086559
Tcmbank
TCMBANKIN041479
Etcm Ingredient
Majucin
Itcmdb Generated
ITX-INGREDIENT-0E465E2195E1

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C15H20O8/c1-6-3-7(16)15(21)12(2)5-22-11(19)14(12,20)8-4-13(6,15)9(17)10(18)23-8/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7-,8-,9+,12-,13+,14-,15+/m1/s1
Mol Wt
328.317
Smiles
CC1CC(C2(C13CC(C4(C2(COC4=O)C)O)OC(=O)C3O)O)O
Mol Log P
-1.911199999999999
In Ch Ikey
VXDVFPLMCHUTNP-KXGILDKWSA-N
Mol2 Path
/TCM_database/2007_3d_all/13409.mol2
Reference
4621
Num Hdonors
4
Drug Likeness
0.379
Num Hacceptors
8
Isomeric Smiles
C[C@@H]1C[C@H]([C@]2([C@@]13C[C@H]([C@@]4([C@]2(COC4=O)C)O)OC(=O)[C@@H]3O)O)O
Canonical Smiles
CC1CC(C2(C13CC(C4(C2(COC4=O)C)O)OC(=O)C3O)O)O
Herb Alias Names
114687-97-74,7a-Methano-3H,7aH-cyclopenta(e)furo(3,4-c)oxocin-3,6(7H)-dione, octahydro-3a,7,10,10a-tetrahydroxy-8,10b-dimethyl-, (3aR-(3a-alpha,4-alpha,7-beta,7a-alpha,8-beta,10-alpha,10a-alpha,10b-alpha))-(1S,2R,4R,5R,6S,10R,11R,14R)-4,5,10,14-tetrahydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dioneKH_LIT2_majucinCHEMBL5179957DTXSID90921457AKOS0407529173a,7,10,10a-Tetrahydroxy-8,10b-dimethyloctahydro-3H-4,7a-methanocyclopenta[e]furo[3,4-c]oxocine-3,6(7H)-dione4,7a-Methano-3H,7aH-cyclopenta[e]furo[3,4-c]oxocin-3,6(7H)-dione, octahydro-3a,7,10,10a-tetrahydroxy-8,10b-dimethyl-, (3aR,4R,7R,7aS,8R,10R,10aR,10bS)-
Molecular Weight
328.120
Molecular Weight
328.31 g/mol
Molecular Formula
C15H20O8
Molecular Formula
C15H20O8
Molecular Formula
C15H20O8
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.955
Quantitative Estimate Of Drug Likeness（Qed）
0.379