ITCMDBv1
IngredientID 34549

Tasumatrol e

C33H44O13

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
34549
Core Entity Id
41596
Source Entity Count
1
Preferred Name
Tasumatrol e
Name En
Pubchem Id
11273753
Smiles Canonical
CC1=C2C(C(C3(C(CC(C(C3C(C2(CC1O)C(C)(C)O)O)(COC(=O)C)O)OC(=O)C)OC(=O)C)C)OC(=O)C4=CC=CC=C4)O
Molecular Formula
C33H44O13
Molecular Weight
648.7020
Inchikey
LERGIFKZIYQODU-KNIUGVHDSA-N
Inchi
InChI=1S/C33H44O13/c1-16-21(37)14-32(30(5,6)41)24(16)25(38)28(46-29(40)20-11-9-8-10-12-20)31(7)22(44-18(3)35)13-23(45-19(4)36)33(42,15-43-17(2)34)26(31)27(32)39/h8-12,21-23,25-28,37-39,41-42H,13-15H2,1-7H3/t21-,22-,23-,25+,26-,27-,28-,31+,32-,33-/m0/s1
Isomeric Smiles
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)O)(COC(=O)C)O)OC(=O)C)OC(=O)C)C)OC(=O)C4=CC=CC=C4)O
Cas Id
Ob Score
Mol Logp
0.9696
Num H Donors
5
Num H Acceptors
13
Num Rotatable Bonds
7
Drug Likeness
0.1590
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Tasumatrol e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tasumatrol e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
tasumatrol e
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3aS,4S,4aR,5S,6S,8S,8aS,9R,10R)-6,8-bis(acetyloxy)-5-[(acetyloxy)methyl]-2,4,5,10-tetrahydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulen-9-yl benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3aS,4S,4aR,5S,6S,8S,8aS,9R,10R)-6,8-bis(acetyloxy)-5-[(acetyloxy)methyl]-2,4,5,10-tetrahydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulen-9-yl benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66194
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66194
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL502734
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL502734
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27134730
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27134730
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,4R,5R,5aS,6S,8S,9S,9aR,10S,10aS)-6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,9,10-tetrahydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-5-yl] benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,4R,5R,5aS,6S,8S,9S,9aR,10S,10aS)-6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,9,10-tetrahydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-5-yl] benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
tasumatrols E
Role
alias
Source
itcmdb_public
Preferred
No
Name
tasumatrols E
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S,3aS,4S,4aR,5S,6S,8S,8aS,9R,10R)-6,8-bis(acetyloxy)-5-[(acetyloxy)methyl]-2,4,5,10-tetrahydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulen-9-yl benzoateCHEBI:66194CHEMBL502734Q27134730[(2S,4R,5R,5aS,6S,8S,9S,9aR,10S,10aS)-6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,9,10-tetrahydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-5-yl] benzoatetasumatrols E

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN045558
Npass
NPC34943
Tcmid
20704
Pub Chem
11273753
Tcmbank
TCMBANKIN039059

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C33H44O13/c1-16-21(37)14-32(30(5,6)41)24(16)25(38)28(46-29(40)20-11-9-8-10-12-20)31(7)22(44-18(3)35)13-23(45-19(4)36)33(42,15-43-17(2)34)26(31)27(32)39/h8-12,21-23,25-28,37-39,41-42H,13-15H2,1-7H3/t21-,22-,23-,25+,26-,27-,28-,31+,32-,33-/m0/s1
Mol Wt
648.7020000000003
Smiles
CC1=C2C(C(C3(C(CC(C(C3C(C2(CC1O)C(C)(C)O)O)(COC(=O)C)O)OC(=O)C)OC(=O)C)C)OC(=O)C4=CC=CC=C4)O
Mol Log P
0.9696000000000011
In Ch Ikey
LERGIFKZIYQODU-KNIUGVHDSA-N
Mol2 Path
/TCM_database/2007_3d_all/20720.mol2
Reference
4800
Num Hdonors
5
Drug Likeness
0.159
Num Hacceptors
13
Isomeric Smiles
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)O)(COC(=O)C)O)OC(=O)C)OC(=O)C)C)OC(=O)C4=CC=CC=C4)O
Canonical Smiles
CC1=C2C(C(C3(C(CC(C(C3C(C2(CC1O)C(C)(C)O)O)(COC(=O)C)O)OC(=O)C)OC(=O)C)C)OC(=O)C4=CC=CC=C4)O
Herb Alias Names
CHEBI:66194tasumatrols ECHEMBL502734Q27134730(2S,3aS,4S,4aR,5S,6S,8S,8aS,9R,10R)-6,8-bis(acetyloxy)-5-[(acetyloxy)methyl]-2,4,5,10-tetrahydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulen-9-yl benzoate[(2S,4R,5R,5aS,6S,8S,9S,9aR,10S,10aS)-6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,9,10-tetrahydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-5-yl] benzoate
Molecular Weight
648.7 g/mol
Molecular Formula
C33H44O13
Molecular Formula
C33H44O13
Num Rotatable Bonds
7