ITCMDBv1
IngredientID 38949

16-hydroxytriptolide

C20H24O7

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Herb: 2Ingredient: 1Target: 2Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38949
Core Entity Id
69172
Source Entity Count
1
Preferred Name
16-hydroxytriptolide
Name En
Pubchem Id
126556
Smiles Canonical
CC(CO)C12C(O1)C3C4(O3)C5(CCC6=C(C5CC7C4(C2O)O7)COC6=O)C
Molecular Formula
C20H24O7
Molecular Weight
376.4050
Inchikey
HPTCYMNPHWXVLA-UBBHAYRHSA-N
Inchi
InChI=1S/C20H24O7/c1-8(6-21)18-13(26-18)14-20(27-14)17(2)4-3-9-10(7-24-15(9)22)11(17)5-12-19(20,25-12)16(18)23/h8,11-14,16,21,23H,3-7H2,1-2H3/t8-,11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1
Isomeric Smiles
C[C@@H](CO)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)C
Cas Id
Ob Score
Mol Logp
0.0755
Num H Donors
2
Num H Acceptors
7
Num Rotatable Bonds
2
Drug Likeness
0.5190
Polar Surface Area
104.0000
Molecular Volume
255.0000
Alogp
0.0000

Names

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

Name
16-Hydroxytriptolide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
16-Hydroxytriptolide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
16-Hydroxytriptolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
16-hydroxytriptolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
16-hydroxytriptolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
16-hydroxytriptolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(15S)-16-Hydroxytriptolide
Role
alias
Source
HERB_v2
Preferred
No
Name
(15S)-16-Hydroxytriptolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-((2S)-1-hydroxypropan-2-yl)-1-methyl-3,6,10,16-tetraoxaheptacyclo(11.7.0.02,4.02,9.05,7.09,11.014,18)icos-14(18)-en-17-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-6-hydroxy-6a-((2S)-1-hydroxypropan-2-yl)-8b-methyl-3b,4,4a,6,6a,7a,7b,8b,9,10-decahydrotrisoxireno(6,7:8a,9:4b,5)phenanthro(1,2-c)furan-1(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-6-hydroxy-6a-[(2S)-1-hydroxypropan-2-yl]-8b-methyl-3b,4,4a,6,6a,7a,7b,8b,9,10-decahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-1(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
139713-80-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
139713-80-7
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132621
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132621
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70930562
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70930562
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL14097792
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL14097792
Role
alias
Source
TCMBank
Preferred
No
Name
Triptolide, 16-hydroxy-, (15S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Triptolide, 16-hydroxy-, (15S)-
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(15S)-16-Hydroxytriptolide(1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-((2S)-1-hydroxypropan-2-yl)-1-methyl-3,6,10,16-tetraoxaheptacyclo(11.7.0.02,4.02,9.05,7.09,11.014,18)icos-14(18)-en-17-one(1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one(3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-6-hydroxy-6a-((2S)-1-hydroxypropan-2-yl)-8b-methyl-3b,4,4a,6,6a,7a,7b,8b,9,10-decahydrotrisoxireno(6,7:8a,9:4b,5)phenanthro(1,2-c)furan-1(3H)-one(3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-6-hydroxy-6a-[(2S)-1-hydroxypropan-2-yl]-8b-methyl-3b,4,4a,6,6a,7a,7b,8b,9,10-decahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-1(3H)-one139713-80-7CHEBI:132621DTXSID70930562SCHEMBL14097792Triptolide, 16-hydroxy-, (15S)-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN001921
Npass
NPC40458
Tcmid
10813
Sym Map
SMIT15923
Pub Chem
1265569821023
Tcmbank
TCMBANKIN042027
Etcm Ingredient
16-Hydroxytriptolide
Itcmdb Generated
ITX-INGREDIENT-1189BB8D7C26

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
0
In Ch I
InChI=1S/C20H24O7/c1-8(6-21)18-13(26-18)14-20(27-14)17(2)4-3-9-10(7-24-15(9)22)11(17)5-12-19(20,25-12)16(18)23/h8,11-14,16,21,23H,3-7H2,1-2H3/t8-,11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1
Mol Wt
376.4050000000001
Smiles
CC(CO)C12C(O1)C3C4(O3)C5(CCC6=C(C5CC7C4(C2O)O7)COC6=O)C
37 Flag
37
C Count
20
Mol Log P
0.07549999999999901
N Count
0
O Count
7
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
HPTCYMNPHWXVLA-UBBHAYRHSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/10814.mol2
Reference
204, 1579, 1580
Num Hdonors
2
Num H Donors
2
Drug Likeness
0.519
Num Hacceptors
7
Isomeric Smiles
C[C@@H](CO)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)C
Num H Acceptors
7
Canonical Smiles
CC(CO)C12C(O1)C3C4(O3)C5(CCC6=C(C5CC7C4(C2O)O7)COC6=O)C
Herb Alias Names
139713-80-7(15S)-16-Hydroxytriptolide(1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-oneCHEBI:132621Triptolide, 16-hydroxy-, (15S)-(3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-6-hydroxy-6a-[(2S)-1-hydroxypropan-2-yl]-8b-methyl-3b,4,4a,6,6a,7a,7b,8b,9,10-decahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-1(3H)-one(1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-((2S)-1-hydroxypropan-2-yl)-1-methyl-3,6,10,16-tetraoxaheptacyclo(11.7.0.02,4.02,9.05,7.09,11.014,18)icos-14(18)-en-17-one(3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-6-hydroxy-6a-((2S)-1-hydroxypropan-2-yl)-8b-methyl-3b,4,4a,6,6a,7a,7b,8b,9,10-decahydrotrisoxireno(6,7:8a,9:4b,5)phenanthro(1,2-c)furan-1(3H)-oneDTXSID70930562
Molecular Weight
376.150
Molecular Volume
255
Molecular Weight
376.4 g/mol
Molecule Formula
C20H24O7
Molecular Formula
C20H24O7
Molecular Formula
C20H24O7
Molecular Formula
C20H24O7
Num Rotatable Bonds
2
Num Rotatable Bonds
2
Molecular Polar Surface Area
104
Fda Maximum Daily Dose (Fdamdd)
0.914
Quantitative Estimate Of Drug Likeness（Qed）
0.656