ITCMDBv1
IngredientID 11930

Baccatin iii

C31H38O11

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11930
Core Entity Id
16428
Source Entity Count
1
Preferred Name
Baccatin iii
Name En
Pubchem Id
65366
Smiles Canonical
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C
Molecular Formula
C31H38O11
Molecular Weight
586.6340
Inchikey
OVMSOCFBDVBLFW-VHLOTGQHSA-N
Inchi
InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/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]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C
Cas Id
Ob Score
Mol Logp
1.6526
Num H Donors
3
Num H Acceptors
11
Num Rotatable Bonds
4
Drug Likeness
0.2670
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Baccatin III
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Baccatin III
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Baccatin iii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Baccatin iii
Role
preferred
Source
itcmdb_public
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
27548-93-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
27548-93-2
Role
alias
Source
HERB_v2
Preferred
No
Name
40K5PZ0K67
Role
alias
Source
itcmdb_public
Preferred
No
Name
40K5PZ0K67
Role
alias
Source
HERB_v2
Preferred
No
Name
7,11-Methano-5H-cyclodeca(3,4)benz(1,2-b)oxet-5-one, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-, (2aR-(2aalpha,4beta,4abeta,6beta,9alpha,11alpha,12alpha,12aalpha,12balpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,11-Methano-5H-cyclodeca(3,4)benz(1,2-b)oxet-5-one, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-, (2aR-(2aalpha,4beta,4abeta,6beta,9alpha,11alpha,12alpha,12aalpha,12balpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
BACCATIN III [WHO-DD]
Role
alias
Source
itcmdb_public
Preferred
No
Name
BACCATIN III [WHO-DD]
Role
alias
Source
HERB_v2
Preferred
No
Name
BACCATINE III
Role
alias
Source
HERB_v2
Preferred
No
Name
BACCATINE III
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:32898
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:32898
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 330753
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-330753
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-40K5PZ0K67
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-40K5PZ0K67
Role
alias
Source
itcmdb_public
Preferred
No
Name
酱果紫杉;云南红豆杉;紫杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIANG GUO ZI SHAN;YUN NAN HONG DOU SHAN;ZI SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Yew;Yunnan Yew ;Japanese Yew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Baccatin V
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Baccatin v
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
baccatin v
Role
preferred
Source
TCMBank
Preferred
Yes
Name
31077-81-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-epi-Baccatin III
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4,12-diacetyloxy-1,9,15-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.

苏门答腊红豆杉SU MEN DA LA HONG DOU SHANSumatran Yew27548-93-240K5PZ0K677,11-Methano-5H-cyclodeca(3,4)benz(1,2-b)oxet-5-one, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-, (2aR-(2aalpha,4beta,4abeta,6beta,9alpha,11alpha,12alpha,12aalpha,12balpha))-BACCATIN III [WHO-DD]BACCATINE IIICHEBI:32898NSC 330753NSC-330753UNII-40K5PZ0K67酱果紫杉;云南红豆杉;紫杉JIANG GUO ZI SHAN;YUN NAN HONG DOU SHAN;ZI SHANCommon Yew;Yunnan Yew ;Japanese YewBaccatin V31077-81-37-epi-Baccatin III[(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4,12-diacetyloxy-1,9,15-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
HBIN017482HBIN017485
Npass
NPC114357
Tcmid
20732076
Pub Chem
65366144763435321416
Tcmbank
TCMBANKIN039974TCMBANKIN051174TCMBANKIN019992
Etcm Ingredient
Baccatin IIIBaccatin V
Itcmdb Generated
ITX-INGREDIENT-C4369DDB0555ITX-INGREDIENT-624C9531886EITX-INGREDIENT-5B5091B505FE

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1
Mol Wt
586.6340000000002
Smiles
C1(=C(C([H])([H])[H])[C@@]([H])(O[H])C2([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2(O[H])[C@@]([H])(OC(c3c([H])c([H])c([H])c([H])c3[H])=O)[C@@]4([H])[C@@](C([H])([H])[H])([C@@]([H])(O[H])C([H])([H] )[C@@]([H])(OC5([H])[H])[C@]45OC(=O)C([H])([H])[H])C(=O)[C@]1([H])OC(=O)C([H])([H])[H]
Mol Log P
1.6526
In Ch Ikey
OVMSOCFBDVBLFW-VHLOTGQHSA-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/02073.mol2
Reference
662, 900, 4666, 5407
Num Hdonors
3
Tcm Name En
Sumatran Yew
Drug Likeness
0.267
Num Hacceptors
11
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]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C
Canonical Smiles
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C
Herb Alias Names
27548-93-2BACCATINE IIINSC 330753UNII-40K5PZ0K67CHEBI:3289840K5PZ0K67BACCATIN III [WHO-DD]NSC-3307537,11-Methano-5H-cyclodeca(3,4)benz(1,2-b)oxet-5-one, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-, (2aR-(2aalpha,4beta,4abeta,6beta,9alpha,11alpha,12alpha,12aalpha,12balpha))-
Molecular Weight
586.240
Molecular Weight
586.6 g/mol
Molecular Formula
C31H38O11
Molecular Formula
C31H38O11
Molecular Formula
C31H38O11
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.870
Quantitative Estimate Of Drug Likeness（Qed）
0.348