ITCMDBv1
IngredientID 34550

Tasumatrol f

C33H44O12

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
34550
Core Entity Id
41597
Source Entity Count
1
Preferred Name
Tasumatrol f
Name En
Pubchem Id
10258498
Smiles Canonical
CC1=C2C(C(C3(C(CC(C(C3C(C2(CC1O)C(C)(C)O)O)COC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C4=CC=CC=C4)O
Molecular Formula
C33H44O12
Molecular Weight
632.7030
Inchikey
WYKZKHDIJKKRNQ-VEHPFIPQSA-N
Inchi
InChI=1S/C33H44O12/c1-16-22(37)14-33(31(5,6)41)25(16)27(38)29(45-30(40)20-11-9-8-10-12-20)32(7)24(44-19(4)36)13-23(43-18(3)35)21(15-42-17(2)34)26(32)28(33)39/h8-12,21-24,26-29,37-39,41H,13-15H2,1-7H3/t21-,22+,23+,24+,26+,27-,28+,29+,32-,33+/m1/s1
Isomeric Smiles
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@H]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)O)COC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C4=CC=CC=C4)O
Cas Id
Ob Score
Mol Logp
1.8547
Num H Donors
4
Num H Acceptors
12
Num Rotatable Bonds
7
Drug Likeness
0.1950
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Tasumatrol F
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tasumatrol f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tasumatrol f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
苏门答腊红豆杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SU MEN DA LA HONG DOU SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sumatran Yew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo(f)azulen-5-yl) benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3aS,4S,4aR,5R,6S,8S,8aS,9R,10R)-6,8-bis(acetyloxy)-5-((acetyloxy)methyl)-2,4,10-trihydroxy-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,5R,6S,8S,8aS,9R,10R)-6,8-bis(acetyloxy)-5-[(acetyloxy)methyl]-2,4,10-trihydroxy-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
830337-18-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
830337-18-3
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66195
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66195
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL505278
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL505278
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27134731
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27134731
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-5-yl] benzoate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

苏门答腊红豆杉SU MEN DA LA HONG DOU SHANSumatran Yew((2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo(f)azulen-5-yl) benzoate(2S,3aS,4S,4aR,5R,6S,8S,8aS,9R,10R)-6,8-bis(acetyloxy)-5-((acetyloxy)methyl)-2,4,10-trihydroxy-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,3aS,4S,4aR,5R,6S,8S,8aS,9R,10R)-6,8-bis(acetyloxy)-5-[(acetyloxy)methyl]-2,4,10-trihydroxy-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 benzoate830337-18-3CHEBI:66195CHEMBL505278Q27134731[(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-5-yl] benzoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN045559
Npass
NPC192658
Tcmid
20705
Pub Chem
10258498
Tcmbank
TCMBANKIN042599

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C33H44O12/c1-16-22(37)14-33(31(5,6)41)25(16)27(38)29(45-30(40)20-11-9-8-10-12-20)32(7)24(44-19(4)36)13-23(43-18(3)35)21(15-42-17(2)34)26(32)28(33)39/h8-12,21-24,26-29,37-39,41H,13-15H2,1-7H3/t21-,22+,23+,24+,26+,27-,28+,29+,32-,33+/m1/s1
Mol Wt
632.7030000000004
Mol Log P
1.8547
In Ch Ikey
WYKZKHDIJKKRNQ-VEHPFIPQSA-N
Tcm Name
苏门答腊红豆杉
Tcm Name2
SU MEN DA LA HONG DOU SHAN
Mol2 Path
/TCM_database/2007_3d_all/20721.mol2
Reference
4800
Num Hdonors
4
Tcm Name En
Sumatran Yew
Drug Likeness
0.195
Num Hacceptors
12
Isomeric Smiles
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@H]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)O)COC(=O)C)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)OC(=O)C)OC(=O)C)C)OC(=O)C4=CC=CC=C4)O
Herb Alias Names
CHEBI:66195(2S,3aS,4S,4aR,5R,6S,8S,8aS,9R,10R)-6,8-bis(acetyloxy)-5-[(acetyloxy)methyl]-2,4,10-trihydroxy-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,9R,9aR,10S,10aS)-6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-5-yl] benzoate((2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo(f)azulen-5-yl) benzoate(2S,3aS,4S,4aR,5R,6S,8S,8aS,9R,10R)-6,8-bis(acetyloxy)-5-((acetyloxy)methyl)-2,4,10-trihydroxy-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 benzoateCHEMBL505278Q27134731830337-18-3
Molecular Weight
632.7 g/mol
Molecular Formula
C33H44O12
Num Rotatable Bonds
7