ITCMDBv1
IngredientID 38187

13,14-epoxide 9,11,12-trihydroxytriptolide

C20H26O7

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Herb: 5Ingredient: 1Target: 2Links: 9
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38187
Core Entity Id
62556
Source Entity Count
1
Preferred Name
13,14-epoxide 9,11,12-trihydroxytriptolide
Name En
Pubchem Id
133562583
Smiles Canonical
CC(C)C12C(C(C3(C4(CCC5=C(C4CC6C3(C1O2)O6)COC5=O)C)O)O)O
Molecular Formula
C20H26O7
Molecular Weight
378.4210
Inchikey
FMCYKVIHEKZEQY-BNFLWDLRSA-N
Inchi
InChI=1S/C20H26O7/c1-8(2)18-13(21)14(22)20(24)17(3)5-4-9-10(7-25-15(9)23)11(17)6-12-19(20,26-12)16(18)27-18/h8,11-14,16,21-22,24H,4-7H2,1-3H3/t11?,12?,13-,14+,16?,17-,18+,19?,20+/m1/s1
Isomeric Smiles
CC(C)[C@]12[C@@H]([C@@H]([C@@]3([C@@]4(CCC5=C(C4CC6C3(C1O2)O6)COC5=O)C)O)O)O
Cas Id
Ob Score
Mol Logp
0.0575
Num H Donors
3
Num H Acceptors
7
Num Rotatable Bonds
1
Drug Likeness
0.4370
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
13,14-Epoxide 9,11,12-Trihydroxytriptolide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
13,14-Epoxide 9,11,12-Trihydroxytriptolide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
13,14-Epoxide 9,11,12-trihydroxytriptolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
13,14-Epoxide 9,11,12-trihydroxytriptolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
13,14-epoxide 9,11,12-trihydroxytriptolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
13,14-epoxide 9,11,12-trihydroxytriptolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
雷公藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LEI GONG TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Threewingnut
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13,14-Epoxide-9,11,12-trihydroxytriptolide
Role
alias
Source
HERB_v2
Preferred
No
Name
13,14-Epoxide-9,11,12-trihydroxytriptolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
13,14-Epoxy-9,11,12-trihydroxytriptolide
Role
alias
Source
HERB_v2
Preferred
No
Name
13,14-Epoxy-9,11,12-trihydroxytriptolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
147809-20-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
147809-20-9
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-Bisoxireno[7,8:8a,9]phenanthro[1,2-c]furan,triptolide deriv.
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-Bisoxireno[7,8:8a,9]phenanthro[1,2-c]furan,triptolide deriv.
Role
alias
Source
HERB_v2
Preferred
No
Name
Epo-3OH-triptolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epo-3OH-triptolide
Role
alias
Source
HERB_v2
Preferred
No
Name
Triptolide, 9,11:12,13-dedeepoxy-14-deoxy-13,14-epoxy-9,11,12-trihydroxy-, (11alpha,12alpha,13alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Triptolide, 9,11:12,13-dedeepoxy-14-deoxy-13,14-epoxy-9,11,12-trihydroxy-, (11alpha,12alpha,13alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
13,14-epoxide 9,11,12-hydroxytriptolide
Role
preferred
Source
HERB_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

雷公藤LEI GONG TENGCommon Threewingnut13,14-Epoxide-9,11,12-trihydroxytriptolide13,14-Epoxy-9,11,12-trihydroxytriptolide147809-20-94H-Bisoxireno[7,8:8a,9]phenanthro[1,2-c]furan,triptolide deriv.Epo-3OH-triptolideTriptolide, 9,11:12,13-dedeepoxy-14-deoxy-13,14-epoxy-9,11,12-trihydroxy-, (11alpha,12alpha,13alpha)-13,14-epoxide 9,11,12-hydroxytriptolide

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN000999HBIN000998
Npass
NPC170787
Tcmid
704425789
Sym Map
SMIT15274
Pub Chem
1335625835317128
Tcmbank
TCMBANKIN046192TCMBANKIN047807
Etcm Ingredient
13,14-Epoxide 9,11,12-trihydroxytriptolide
Itcmdb Generated
ITX-INGREDIENT-3DE5807251A4

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C20H26O7/c1-8(2)18-13(21)14(22)20(24)17(3)5-4-9-10(7-25-15(9)23)11(17)6-12-19(20,26-12)16(18)27-18/h8,11-14,16,21-22,24H,4-7H2,1-3H3/t11?,12?,13-,14+,16?,17-,18+,19?,20+/m1/s1
Mol Wt
378.4210000000001
Smiles
CC(C)C12C(C(C3(C4(CCC5=C(C4CC6C3(C1O2)O6)COC5=O)C)O)O)O
Mol Log P
0.0575
Version
v1,v2
In Ch Ikey
FMCYKVIHEKZEQY-BNFLWDLRSA-N
Suppress
0
Tcm Name
雷公藤
Tcm Name2
LEI GONG TENG
Mol2 Path
/TCM_database/2007_3d_all/07045.mol2
Reference
256
Num Hdonors
3
Tcm Name En
Common Threewingnut
Drug Likeness
0.437
Num Hacceptors
7
Isomeric Smiles
CC(C)[C@]12[C@@H]([C@@H]([C@@]3([C@@]4(CCC5=C(C4CC6C3(C1O2)O6)COC5=O)C)O)O)O
Canonical Smiles
CC(C)C12C(C(C3(C4(CCC5=C(C4CC6C3(C1O2)O6)COC5=O)C)O)O)O
Herb Alias Names
Epo-3OH-triptolide13,14-Epoxy-9,11,12-trihydroxytriptolide13,14-epoxy-9,11,12-trihydroxy-triptolide13,14-Epoxide-9,11,12-trihydroxytriptolide147809-20-9Triptolide, 9,11:12,13-dedeepoxy-14-deoxy-13,14-epoxy-9,11,12-trihydroxy-, (11alpha,12alpha,13alpha)-4H-Bisoxireno[7,8:8a,9]phenanthro[1,2-c]furan,triptolide deriv.
Molecular Weight
378.170
Molecule Formula
C20H26O7
Molecular Formula
C20H26O7
Molecular Formula
C20H26O7
Molecular Formula
C20H26O7
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.941
Quantitative Estimate Of Drug Likeness（Qed）
0.534