ITCMDBv1
IngredientID 35304

Tinosinen

C22H32O13

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
35304
Core Entity Id
42429
Source Entity Count
1
Preferred Name
Tinosinen
Name En
Pubchem Id
45359937
Smiles Canonical
COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)OC3C(C(CO3)(CO)O)O)O)OC)C=CCO
Molecular Formula
C22H32O13
Molecular Weight
504.4850
Inchikey
LPFQFJKAHSGCFJ-LJIKAXRCSA-N
Inchi
InChI=1S/C22H32O13/c1-30-12-6-11(4-3-5-23)7-13(31-2)17(12)34-20-16(27)18(15(26)14(8-24)33-20)35-21-19(28)22(29,9-25)10-32-21/h3-4,6-7,14-16,18-21,23-29H,5,8-10H2,1-2H3/b4-3+/t14-,15-,16-,18+,19+,20+,21+,22-/m1/s1
Isomeric Smiles
COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)OC)/C=C/CO
Cas Id
Ob Score
Mol Logp
-2.6471
Num H Donors
7
Num H Acceptors
13
Num Rotatable Bonds
10
Drug Likeness
0.1750
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Tinosinen
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tinosinen
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tinosinen
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
中华青牛胆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHONG HUA QING NIU DAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Tinospora*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3R,4S,5R,6S)-4-(((2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-2-(hydroxymethyl)-6-(4-((E)-3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy)tetrahydro-2H-pyran-3,5-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,4S,5R,6S)-4-(((2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-2-(hydroxymethyl)-6-(4-((E)-3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy)tetrahydro-2H-pyran-3,5-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4S,5R,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxane-3,5-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4S,5R,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxane-3,5-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
155179-20-7
Role
alias
Source
HERB_v2
Preferred
No
Name
155179-20-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763523
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763523
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0255520
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0255520
Role
alias
Source
HERB_v2
Preferred
No
Name
Cordifolioside A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cordifolioside A
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-72335
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-72335
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8171
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8171
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N10084
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N10084
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

中华青牛胆ZHONG HUA QING NIU DANChinese Tinospora*(2R,3R,4S,5R,6S)-4-(((2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-2-(hydroxymethyl)-6-(4-((E)-3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy)tetrahydro-2H-pyran-3,5-diol(2R,3R,4S,5R,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxane-3,5-diol155179-20-7AKOS040763523CS-0255520Cordifolioside ADA-72335FS-8171HY-N10084

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN046473
Npass
NPC126234
Tcmid
21383
Pub Chem
45359937
Tcmbank
TCMBANKIN046293

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C22H32O13/c1-30-12-6-11(4-3-5-23)7-13(31-2)17(12)34-20-16(27)18(15(26)14(8-24)33-20)35-21-19(28)22(29,9-25)10-32-21/h3-4,6-7,14-16,18-21,23-29H,5,8-10H2,1-2H3/b4-3+/t14-,15-,16-,18+,19+,20+,21+,22-/m1/s1
Mol Wt
504.4850000000003
Mol Log P
-2.647099999999995
In Ch Ikey
LPFQFJKAHSGCFJ-LJIKAXRCSA-N
Tcm Name
中华青牛胆
Tcm Name2
ZHONG HUA QING NIU DAN
Mol2 Path
/TCM_database/2007_3d_all/21399.mol2
Reference
4292
Num Hdonors
7
Tcm Name En
Chinese Tinospora*
Drug Likeness
0.175
Num Hacceptors
13
Isomeric Smiles
COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)OC)/C=C/CO
Canonical Smiles
COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)OC3C(C(CO3)(CO)O)O)O)OC)C=CCO
Herb Alias Names
Cordifolioside A155179-20-7(2R,3R,4S,5R,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxane-3,5-diolHY-N10084AKOS040763523FS-8171DA-72335CS-0255520(2R,3R,4S,5R,6S)-4-(((2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-2-(hydroxymethyl)-6-(4-((E)-3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy)tetrahydro-2H-pyran-3,5-diol
Molecular Weight
504.5 g/mol
Molecular Formula
C22H32O13
Num Rotatable Bonds
10