ITCMDBv1
IngredientID 38504

14beta-benzoyloxy-2-deacetylbaccatin vi

C37H46O15

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

Scalar fields from the final ingredient record.

Ingredient Id
38504
Core Entity Id
65340
Source Entity Count
1
Preferred Name
14beta-benzoyloxy-2-deacetylbaccatin vi
Name En
Pubchem Id
21578963
Smiles Canonical
CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(C(C1OC(=O)C)OC(=O)C5=CC=CC=C5)O)O)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
Molecular Formula
C37H46O15
Molecular Weight
730.7600
Inchikey
ZZJVBWJAVYPFDJ-PRWXGGKJSA-N
Inchi
InChI=1S/C37H46O15/c1-17-26-28(49-20(4)40)31(50-21(5)41)35(9)24(47-18(2)38)15-25-36(16-46-25,52-22(6)42)29(35)30(43)37(45,34(26,7)8)32(27(17)48-19(3)39)51-33(44)23-13-11-10-12-14-23/h10-14,24-25,27-32,43,45H,15-16H2,1-9H3/t24-,25+,27+,28+,29-,30-,31-,32-,35+,36-,37-/m0/s1
Isomeric Smiles
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)([C@H]([C@@H]1OC(=O)C)OC(=O)C5=CC=CC=C5)O)O)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
Cas Id
Ob Score
Mol Logp
2.1276
Num H Donors
2
Num H Acceptors
15
Num Rotatable Bonds
7
Drug Likeness
0.2340
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
14-beta-Benzoyloxy-2-deacetylbaccatin VI
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
14beta-benzoyloxy-2-deacetylbaccatin vi
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
14beta-benzoyloxy-2-deacetylbaccatin vi
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
14
Role
alias
Source
HERB_v2
Preferred
No
Name
14-Benzoyloxy-2-deacetylbaccatin VI
Role
alias
Source
HERB_v2
Preferred
No
Name
14-Benzoyloxy-2-deacetylbaccatin VI
Role
alias
Source
itcmdb_public
Preferred
No
Name
14|A-Benzoyloxy-2-deacetylbaccatin VI
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete-4,5,6,9,10,11,12,12b-octol, 2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4a,8,13,13-tetramethyl-, 4,5,6,9,12b-pentaacetate 10-benzoate, (2aR,4S,4aS,5R,6R,9R,10S,11S,12S,12aR,12bS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete-4,5,6,9,10,11,12,12b-octol, 2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4a,8,13,13-tetramethyl-, 4,5,6,9,12b-pentaacetate 10-benzoate, (2aR,4S,4aS,5R,6R,9R,10S,11S,12S,12aR,12bS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
705973-69-9
Role
alias
Source
HERB_v2
Preferred
No
Name
705973-69-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
A-Benzoyloxy-2-deacetylbaccatin VI
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032961603
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032961603
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-59866
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-59866
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8982
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8982
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3991
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3991
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,3R,4S,7R,9S,10S,11R,12R,15R,16S)-4,9,11,12,15-pentaacetyloxy-1,2-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-16-yl] benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,3R,4S,7R,9S,10S,11R,12R,15R,16S)-4,9,11,12,15-pentaacetyloxy-1,2-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-16-yl] benzoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

14-beta-Benzoyloxy-2-deacetylbaccatin VI1414-Benzoyloxy-2-deacetylbaccatin VI14|A-Benzoyloxy-2-deacetylbaccatin VI7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete-4,5,6,9,10,11,12,12b-octol, 2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4a,8,13,13-tetramethyl-, 4,5,6,9,12b-pentaacetate 10-benzoate, (2aR,4S,4aS,5R,6R,9R,10S,11S,12S,12aR,12bS)-705973-69-9A-Benzoyloxy-2-deacetylbaccatin VIAKOS032961603DA-59866FS-8982HY-N3991[(1S,2S,3R,4S,7R,9S,10S,11R,12R,15R,16S)-4,9,11,12,15-pentaacetyloxy-1,2-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-16-yl] benzoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN001380
Tcmid
2253
Pub Chem
21578963
Etcm Ingredient
14-beta-Benzoyloxy-2-deacetylbaccatin VI
Itcmdb Generated
ITX-INGREDIENT-16AAF2F17BAD

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C37H46O15/c1-17-26-28(49-20(4)40)31(50-21(5)41)35(9)24(47-18(2)38)15-25-36(16-46-25,52-22(6)42)29(35)30(43)37(45,34(26,7)8)32(27(17)48-19(3)39)51-33(44)23-13-11-10-12-14-23/h10-14,24-25,27-32,43,45H,15-16H2,1-9H3/t24-,25+,27+,28+,29-,30-,31-,32-,35+,36-,37-/m0/s1
Mol Wt
730.7600000000002
Mol Log P
2.127600000000001
In Ch Ikey
ZZJVBWJAVYPFDJ-PRWXGGKJSA-N
Num Hdonors
2
Drug Likeness
0.234
Num Hacceptors
15
Isomeric Smiles
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)([C@H]([C@@H]1OC(=O)C)OC(=O)C5=CC=CC=C5)O)O)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
Canonical Smiles
CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(C(C1OC(=O)C)OC(=O)C5=CC=CC=C5)O)O)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
Herb Alias Names
705973-69-914|A-Benzoyloxy-2-deacetylbaccatin VI[(1S,2S,3R,4S,7R,9S,10S,11R,12R,15R,16S)-4,9,11,12,15-pentaacetyloxy-1,2-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-16-yl] benzoate7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete-4,5,6,9,10,11,12,12b-octol, 2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4a,8,13,13-tetramethyl-, 4,5,6,9,12b-pentaacetate 10-benzoate, (2aR,4S,4aS,5R,6R,9R,10S,11S,12S,12aR,12bS)-HY-N399114-Benzoyloxy-2-deacetylbaccatin VIAKOS032961603FS-8982DA-59866
Molecular Weight
730.280
Molecular Formula
C37H46O15
Molecular Formula
C37H46O15
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.010
Quantitative Estimate Of Drug Likeness（Qed）
0.234