ITCMDBv1
IngredientID 34991

Tetrahydrosertianolin

C20H24O11

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
34991
Core Entity Id
42080
Source Entity Count
1
Preferred Name
Tetrahydrosertianolin
Name En
Pubchem Id
10343169
Smiles Canonical
COC1=CC(=C2C(=C1)OC3=C(C2=O)C(CCC3O)OC4C(C(C(C(O4)CO)O)O)O)O
Molecular Formula
C20H24O11
Molecular Weight
440.4010
Inchikey
FOVMRYXSQHNGSU-GSCMKZIOSA-N
Inchi
InChI=1S/C20H24O11/c1-28-7-4-9(23)13-11(5-7)29-19-8(22)2-3-10(14(19)16(13)25)30-20-18(27)17(26)15(24)12(6-21)31-20/h4-5,8,10,12,15,17-18,20-24,26-27H,2-3,6H2,1H3/t8-,10+,12-,15-,17+,18-,20-/m1/s1
Isomeric Smiles
COC1=CC(=C2C(=C1)OC3=C(C2=O)[C@H](CC[C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Cas Id
Ob Score
Mol Logp
-0.8080
Num H Donors
6
Num H Acceptors
11
Num Rotatable Bonds
4
Drug Likeness
0.3500
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Tetrahydrosertianolin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tetrahydrosertianolin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tetrahydrosertianolin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,4R)-4,8-dihydroxy-6-methoxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4-tetrahydroxanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4R)-4,8-dihydroxy-6-methoxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4-tetrahydroxanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4R)-4,8-dihydroxy-6-methoxy-9-oxo-2,3,4,9-tetrahydro-1H-xanthen-1-yl beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4R)-4,8-dihydroxy-6-methoxy-9-oxo-2,3,4,9-tetrahydro-1H-xanthen-1-yl beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
189289-76-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
189289-76-7
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65479
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:65479
Role
alias
Source
HERB_v2
Preferred
No
Name
EX-A9753
Role
alias
Source
itcmdb_public
Preferred
No
Name
EX-A9753
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27133924
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27133924
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tetrahydroswertianolin
Role
alias
Source
HERB_v2
Preferred
No
Name
tetrahydro-swertianolin
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,4R)-4,8-dihydroxy-6-methoxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4-tetrahydroxanthen-9-one(1S,4R)-4,8-dihydroxy-6-methoxy-9-oxo-2,3,4,9-tetrahydro-1H-xanthen-1-yl beta-D-glucopyranoside189289-76-7CHEBI:65479EX-A9753Q27133924Tetrahydroswertianolintetrahydro-swertianolin

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN046093
Npass
NPC95754
Tcmid
40229
Pub Chem
10343169
Tcmbank
TCMBANKIN019046

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H24O11/c1-28-7-4-9(23)13-11(5-7)29-19-8(22)2-3-10(14(19)16(13)25)30-20-18(27)17(26)15(24)12(6-21)31-20/h4-5,8,10,12,15,17-18,20-24,26-27H,2-3,6H2,1H3/t8-,10+,12-,15-,17+,18-,20-/m1/s1
Mol Wt
440.4010000000001
Smiles
COC1=CC(=C2C(=C1)OC3=C(C2=O)C(CCC3O)OC4C(C(C(C(O4)CO)O)O)O)O
Mol Log P
-0.808
In Ch Ikey
FOVMRYXSQHNGSU-GSCMKZIOSA-N
Num Hdonors
6
Drug Likeness
0.35
Num Hacceptors
11
Isomeric Smiles
COC1=CC(=C2C(=C1)OC3=C(C2=O)[C@H](CC[C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Canonical Smiles
COC1=CC(=C2C(=C1)OC3=C(C2=O)C(CCC3O)OC4C(C(C(C(O4)CO)O)O)O)O
Herb Alias Names
TetrahydroswertianolinCHEBI:65479(1S,4R)-4,8-dihydroxy-6-methoxy-9-oxo-2,3,4,9-tetrahydro-1H-xanthen-1-yl beta-D-glucopyranoside(1S,4R)-4,8-dihydroxy-6-methoxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4-tetrahydroxanthen-9-one189289-76-7(1S,4R)-4,8-dihydroxy-6-methoxy-1-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,2,3,4-tetrahydroxanthen-9-onetetrahydro-swertianolinEX-A9753Q27133924
Molecular Formula
C20H24O11
Molecular Formula
C20H24O11
Num Rotatable Bonds
4