ITCMDBv1
IngredientID 37446

10-deacetyl-10-oxo-7-epitaxol

C45H47NO13

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Herb: 4Ingredient: 1Target: 4Links: 12
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
37446
Core Entity Id
56258
Source Entity Count
1
Preferred Name
10-deacetyl-10-oxo-7-epitaxol
Name En
Pubchem Id
184475
Smiles Canonical
CC1=C2C(=O)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)O)C
Molecular Formula
C45H47NO13
Molecular Weight
809.8650
Inchikey
CJCYABFPESVRKC-VIMPDCIZSA-N
Inchi
InChI=1S/C45H47NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33,35-36,38,48,50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30+,31+,33-,35+,36-,38-,43+,44-,45+/m0/s1
Isomeric Smiles
CC1=C2C(=O)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
Cas Id
Ob Score
Mol Logp
3.3731
Num H Donors
4
Num H Acceptors
13
Num Rotatable Bonds
9
Drug Likeness
0.1390
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
10-Deacetyl-10-oxo-7-epitaxol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
10-deacetyl-10-oxo-7-epitaxol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
10-deacetyl-10-oxo-7-epitaxol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
10-deacetyl-10-oxo-7-epitaxol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10-deacetyl-10-oxo-7-epi-taxol
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-deacetyl-10-oxo-7-epi-taxol
Role
alias
Source
HERB_v2
Preferred
No
Name
105377-71-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
105377-71-7
Role
alias
Source
HERB_v2
Preferred
No
Name
DEACETYLTAXOL, 7-EPI-10-OXO-10- (P)
Role
alias
Source
HERB_v2
Preferred
No
Name
DEACETYLTAXOL, 7-EPI-10-OXO-10- (P)
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30909476
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30909476
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-(3-{[4-(Acetyloxy)-2-(benzoyloxy)-1,7-dihydroxy-9,10-dioxo-5,20-epoxytax-11-en-13-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl)benzenecarboximidic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
N-(3-{[4-(Acetyloxy)-2-(benzoyloxy)-1,7-dihydroxy-9,10-dioxo-5,20-epoxytax-11-en-13-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl)benzenecarboximidic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Taxane Ia
Role
alias
Source
HERB_v2
Preferred
No
Name
Taxane Ia
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2S,3R,4S,7R,9R,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-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,9R,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-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.

10-deacetyl-10-oxo-7-epi-taxol105377-71-7DEACETYLTAXOL, 7-EPI-10-OXO-10- (P)DTXSID30909476N-(3-{[4-(Acetyloxy)-2-(benzoyloxy)-1,7-dihydroxy-9,10-dioxo-5,20-epoxytax-11-en-13-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl)benzenecarboximidic acidTaxane Ia[(1S,2S,3R,4S,7R,9R,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-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
HBIN000081
Tcmid
4764
Pub Chem
184475
Tcmbank
TCMBANKIN036291
Etcm Ingredient
10-Deacetyl-10-oxo-7-epitaxol
Itcmdb Generated
ITX-INGREDIENT-F294FDCD7953

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C45H47NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33,35-36,38,48,50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30+,31+,33-,35+,36-,38-,43+,44-,45+/m0/s1
Mol Wt
809.8650000000002
Smiles
CC1=C2C(=O)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)O)C
Mol Log P
3.373100000000003
In Ch Ikey
CJCYABFPESVRKC-VIMPDCIZSA-N
Num Hdonors
4
Drug Likeness
0.139
Num Hacceptors
13
Isomeric Smiles
CC1=C2C(=O)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
Canonical Smiles
CC1=C2C(=O)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)O)C
Herb Alias Names
Taxane Ia105377-71-7[(1S,2S,3R,4S,7R,9R,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoateDEACETYLTAXOL, 7-EPI-10-OXO-10- (P)10-deacetyl-10-oxo-7-epi-taxolDTXSID30909476N-(3-{[4-(Acetyloxy)-2-(benzoyloxy)-1,7-dihydroxy-9,10-dioxo-5,20-epoxytax-11-en-13-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl)benzenecarboximidic acid
Molecular Weight
809.300
Molecular Weight
809.9 g/mol
Molecular Formula
C45H47NO13
Molecular Formula
C45H47NO13
Molecular Formula
C45H47NO13
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.924
Quantitative Estimate Of Drug Likeness（Qed）
0.139