ITCMDBv1
IngredientID 37456

10-deactyltaxol

C45H49NO13

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Relationship Network

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Herb: 3Ingredient: 1Target: 5Links: 12
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
37456
Core Entity Id
56276
Source Entity Count
1
Preferred Name
10-deactyltaxol
Name En
Pubchem Id
155831
Smiles Canonical
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)O)C)O
Molecular Formula
C45H49NO13
Molecular Weight
811.8810
Inchikey
TYLVGQKNNUHXIP-MHHARFCSSA-N
Inchi
InChI=1S/C45H49NO13/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/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/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)O
Cas Id
Ob Score
Mol Logp
3.1649
Num H Donors
5
Num H Acceptors
13
Num Rotatable Bonds
9
Drug Likeness
0.1200
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
10-Deacetyltaxol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
10-Deacetyltaxol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10-Deactyltaxol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10-Deactyltaxol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
10-deacetyltaxol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
10-deacetyltaxol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
10-deactyltaxol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
10-deactyltaxol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
喜马拉雅红豆杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
酱果紫杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIANG GUO ZI SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XI MA LA YA HONG DOU SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Yew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Himalayan Yew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
10-Deacetylpaclitaxel
Role
alias
Source
HERB_v2
Preferred
No
Name
10-Deacetylpaclitaxel
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-Deacetyltaxol
Role
alias
Source
HERB_v2
Preferred
No
Name
10-Deacetyltaxol
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-Desacetyl Paclitaxel
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-Desacetyl Paclitaxel
Role
alias
Source
HERB_v2
Preferred
No
Name
10-Desacetyltaxol
Role
alias
Source
HERB_v2
Preferred
No
Name
10-Desacetyltaxol
Role
alias
Source
itcmdb_public
Preferred
No
Name
78432-77-6
Role
alias
Source
HERB_v2
Preferred
No
Name
78432-77-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
B77R96LJLK
Role
alias
Source
HERB_v2
Preferred
No
Name
B77R96LJLK
Role
alias
Source
itcmdb_public
Preferred
No
Name
DEACETYLTAXOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
DEACETYLTAXOL
Role
alias
Source
HERB_v2
Preferred
No
Name
Deacetyltaxol10-Deacetyltaxol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Deacetyltaxol10-Deacetyltaxol
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

10-Deacetyltaxol喜马拉雅红豆杉酱果紫杉JIANG GUO ZI SHANXI MA LA YA HONG DOU SHANCommon YewHimalayan Yew10-Deacetylpaclitaxel10-Desacetyl Paclitaxel10-Desacetyltaxol78432-77-6B77R96LJLKDEACETYLTAXOLDeacetyltaxol10-Deacetyltaxol[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-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
HBIN000089HBIN000095
Npass
NPC14752NPC242662
Tcmid
304774782
Pub Chem
155831
Tcmbank
TCMBANKIN037701TCMBANKIN045689
Etcm Ingredient
10-Deacetyltaxol10-Deactyltaxol
Itcmdb Generated
ITX-INGREDIENT-4F8DAC84C912ITX-INGREDIENT-70CB925ECA95ITX-INGREDIENT-98A13F25E359ITX-INGREDIENT-F24AAFB0493A

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C45H49NO13/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/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1
Mol Wt
811.8810000000004
Mol Log P
3.164900000000003
In Ch Ikey
TYLVGQKNNUHXIP-MHHARFCSSA-N
Tcm Name
喜马拉雅红豆杉酱果紫杉
Tcm Name2
JIANG GUO ZI SHANXI MA LA YA HONG DOU SHAN
Mol2 Path
/TCM_database/2007_3d_all/04783.mol2
Reference
662
Num Hdonors
5
Tcm Name En
Common YewHimalayan Yew
Drug Likeness
0.12
Num Hacceptors
13
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)O
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)O)C)O
Herb Alias Names
DEACETYLTAXOL78432-77-610-Desacetyl Paclitaxel10-Deacetylpaclitaxel10-deacetyl-paclitaxel10-DesacetyltaxolB77R96LJLKDeacetyltaxol10-Deacetyltaxol[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Molecular Weight
811.320
Molecular Formula
C45H49NO13
Molecular Formula
C45H49NO13
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.9090.915
Quantitative Estimate Of Drug Likeness（Qed）
0.139