ITCMDBv1
IngredientID 8289

7-(beta-xylosyl)taxol

C52H59NO18

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
8289
Core Entity Id
12385
Source Entity Count
1
Preferred Name
7-(beta-xylosyl)taxol
Name En
Pubchem Id
11094265
Smiles Canonical
C1(=C(C([H])([H])[H])[C@@]([H])(OC(=O)[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)c2c([H])c([H])c([H])c([H])c2[H])c3c([H])c([H])c([H])c([H])c3[H])C4([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4(O[H])[C@]([ H])(OC(=O)c5c([H])c([H])c([H])c([H])c5[H])[C@@]6([H])[C@@](C([H])([H])[H])([C@]([H])(O[C@@]7([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])[C@@]([H])(OC8([H])[H])[C@]68OC(=O )C([H])([H])[H])C(=O)[C@]1([H])OC(=O)C([H])([H])[H]
Molecular Formula
C52H59NO18
Molecular Weight
986.0330
Inchikey
ZVEGOBHUZTXSFK-TZIKQHFSSA-N
Inchi
InChI=1S/C52H59NO18/c1-26-33(68-47(63)39(58)37(29-16-10-7-11-17-29)53-45(61)30-18-12-8-13-19-30)23-52(64)44(70-46(62)31-20-14-9-15-21-31)42-50(6,43(60)41(67-27(2)54)36(26)49(52,4)5)34(22-35-51(42,25-66-35)71-28(3)55)69-48-40(59)38(57)32(56)24-65-48/h7-21,32-35,37-42,44,48,56-59,64H,22-25H2,1-6H3,(H,53,61)/t32-,33+,34+,35-,37+,38+,39-,40-,41-,42+,44+,48+,50-,51+,52-/m1/s1
Isomeric Smiles
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)OC(=O)C
Cas Id
Ob Score
Mol Logp
2.1990
Num H Donors
6
Num H Acceptors
18
Num Rotatable Bonds
12
Drug Likeness
0.0860
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
7-(beta-Xylosyl)taxol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-(beta-Xylosyl)taxol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-(beta-xylosyl)taxol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-(beta-xylosyl)taxol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4W5FWK9L2W
Role
alias
Source
itcmdb_public
Preferred
No
Name
4W5FWK9L2W
Role
alias
Source
HERB_v2
Preferred
No
Name
7-(β-xylosyl)taxol
Role
alias
Source
TCMBank
Preferred
No
Name
7-?Xylosyltaxol
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Xylosylpaclitaxel
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Xylosylpaclitaxel
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Xylosyltaxol
Role
alias
Source
HERB_v2
Preferred
No
Name
90332-66-4
Role
alias
Source
HERB_v2
Preferred
No
Name
90332-66-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3398369
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3398369
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10454873
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10454873
Role
alias
Source
itcmdb_public
Preferred
No
Name
Taxol-7-xyloside
Role
alias
Source
HERB_v2
Preferred
No
Name
Taxol-7-xyloside
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

4W5FWK9L2W7-(β-xylosyl)taxol7-?Xylosyltaxol7-Xylosylpaclitaxel7-Xylosyltaxol90332-66-4CHEMBL3398369DTXSID10454873Taxol-7-xyloside[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN013125
Npass
NPC116862
Tcmid
2283532250
Pub Chem
11094265
Tcmbank
TCMBANKIN039233
Etcm Ingredient
7-(beta-Xylosyl)taxol
Itcmdb Generated
ITX-INGREDIENT-8303FE5DEA74

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C52H59NO18/c1-26-33(68-47(63)39(58)37(29-16-10-7-11-17-29)53-45(61)30-18-12-8-13-19-30)23-52(64)44(70-46(62)31-20-14-9-15-21-31)42-50(6,43(60)41(67-27(2)54)36(26)49(52,4)5)34(22-35-51(42,25-66-35)71-28(3)55)69-48-40(59)38(57)32(56)24-65-48/h7-21,32-35,37-42,44,48,56-59,64H,22-25H2,1-6H3,(H,53,61)/t32-,33+,34+,35-,37+,38+,39-,40-,41-,42+,44+,48+,50-,51+,52-/m1/s1
Mol Wt
986.0330000000005
Smiles
C1(=C(C([H])([H])[H])[C@@]([H])(OC(=O)[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)c2c([H])c([H])c([H])c([H])c2[H])c3c([H])c([H])c([H])c([H])c3[H])C4([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4(O[H])[C@]([ H])(OC(=O)c5c([H])c([H])c([H])c([H])c5[H])[C@@]6([H])[C@@](C([H])([H])[H])([C@]([H])(O[C@@]7([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])[C@@]([H])(OC8([H])[H])[C@]68OC(=O )C([H])([H])[H])C(=O)[C@]1([H])OC(=O)C([H])([H])[H]
Mol Log P
2.199000000000002
In Ch Ikey
ZVEGOBHUZTXSFK-TZIKQHFSSA-N
Tcm Name
酱果紫杉
Tcm Name2
JIANG GUO ZI SHAN
Mol2 Path
/TCM_database/2003_3d_all/9033.mol2
Reference
662
Num Hdonors
6
Tcm Name En
Common Yew
Drug Likeness
0.086
Num Hacceptors
18
Isomeric Smiles
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)OC(=O)C
Canonical Smiles
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)OC8C(C(C(CO8)O)O)O)C)OC(=O)C
Herb Alias Names
7-XylosyltaxolTaxol-7-xyloside90332-66-47-?Xylosyltaxol[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate7-Xylosylpaclitaxel4W5FWK9L2WCHEMBL3398369DTXSID10454873
Molecular Weight
985.370
Molecular Formula
C52H59NO18
Molecular Formula
C52H59NO18
Molecular Formula
C52H59NO18
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.027
Quantitative Estimate Of Drug Likeness（Qed）
0.112