Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27408
- Core Entity Id
- 33651
- Source Entity Count
- 1
- Preferred Name
- Neomajucin
- Name En
- Pubchem Id
- 198703
- Smiles Canonical
- CC1CCC2(C13CC(C4(C2(COC4=O)C)O)OC(=O)C3O)O
- Molecular Formula
- C15H20O7
- Molecular Weight
- 312.3180
- Inchikey
- BKIWFOHCRIPCJO-OBTFVUSVSA-N
- Inchi
- InChI=1S/C15H20O7/c1-7-3-4-14(19)12(2)6-21-11(18)15(12,20)8-5-13(7,14)9(16)10(17)22-8/h7-9,16,19-20H,3-6H2,1-2H3/t7-,8+,9+,12+,13?,14+,15-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@]2(C13C[C@@H]([C@@]4([C@]2(COC4=O)C)O)OC(=O)[C@@H]3O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.8820
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4980
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Neomajucin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Neomajucin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neomajucin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
neomajucin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,5R,6S,10R,11S,14R)-5,10,14-trihydroxy-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
(2R,5R,6S,10R,11S,14R)-5,10,14-trihydroxy-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
114687-98-8
Role
alias
Source
HERB_v2
Preferred
No
Name
114687-98-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
3a,7,10a-Trihydroxy-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,7,10a-Trihydroxy-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,7,10a-trihydroxy-8,10b-methyl-, (3aR-(3a-alpha,4-alpha,7-beta,7a- alpha,8-beta,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,7,10a-trihydroxy-8,10b-methyl-, (3aR-(3a-alpha,4-alpha,7-beta,7a- alpha,8-beta,10a-alpha,10b-alpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50921458
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50921458
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,5R,6S,10R,11S,14R)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione114687-98-83a,7,10a-Trihydroxy-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,7,10a-trihydroxy-8,10b-methyl-, (3aR-(3a-alpha,4-alpha,7-beta,7a- alpha,8-beta,10a-alpha,10b-alpha))-DTXSID50921458
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036686
Npass
NPC253995
Tcmid
15423
Pub Chem
19870345269136
Tcmbank
TCMBANKIN048291
Etcm Ingredient
Neomajucin
Itcmdb Generated
ITX-INGREDIENT-5E25B49DBA68
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H20O7/c1-7-3-4-14(19)12(2)6-21-11(18)15(12,20)8-5-13(7,14)9(16)10(17)22-8/h7-9,16,19-20H,3-6H2,1-2H3/t7-,8+,9+,12+,13?,14+,15-/m1/s1
Mol Wt
312.318
Smiles
CC1CCC2(C13CC(C4(C2(COC4=O)C)O)OC(=O)C3O)O
Mol Log P
-0.8819999999999999
In Ch Ikey
BKIWFOHCRIPCJO-OBTFVUSVSA-N
Mol2 Path
/TCM_database/2007_3d_all/15432.mol2
Reference
2631, 2751, 4621
Num Hdonors
3
Drug Likeness
0.498
Num Hacceptors
7
Isomeric Smiles
C[C@@H]1CC[C@]2(C13C[C@@H]([C@@]4([C@]2(COC4=O)C)O)OC(=O)[C@@H]3O)O
Canonical Smiles
CC1CCC2(C13CC(C4(C2(COC4=O)C)O)OC(=O)C3O)O
Herb Alias Names
114687-98-8(2R,5R,6S,10R,11S,14R)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dioneDTXSID509214584,7a-Methano-3H,7aH-cyclopenta(e)furo(3,4-c)oxocin-3,6(7H)-dione, octahydro-3a,7,10a-trihydroxy-8,10b-methyl-, (3aR-(3a-alpha,4-alpha,7-beta,7a- alpha,8-beta,10a-alpha,10b-alpha))-3a,7,10a-Trihydroxy-8,10b-dimethyloctahydro-3H-4,7a-methanocyclopenta[e]furo[3,4-c]oxocine-3,6(7H)-dione
Molecular Weight
312.120
Molecular Weight
312.31 g/mol
Molecular Formula
C15H20O7
Molecular Formula
C15H20O7
Molecular Formula
C15H20O7
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.821
Quantitative Estimate Of Drug Likeness（Qed）
0.498