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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8330
- Core Entity Id
- 12429
- Source Entity Count
- 1
- Preferred Name
- 19-hydroxybaccatin iii
- Name En
- Pubchem Id
- 138113927
- 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)CO)OC(=O)C
- Molecular Formula
- C31H38O12
- Molecular Weight
- 602.6330
- Inchikey
- SYDMVWLQJZBPIU-VHLOTGQHSA-N
- Inchi
- InChI=1S/C31H38O12/c1-15-19(35)12-31(39)26(42-27(38)18-9-7-6-8-10-18)24-29(13-32,20(36)11-21-30(24,14-40-21)43-17(3)34)25(37)23(41-16(2)33)22(15)28(31,4)5/h6-10,19-21,23-24,26,32,35-36,39H,11-14H2,1-5H3/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)CO)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.6250
- Num H Donors
- 4
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
19-Hydroxybaccatin III
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
19-hydroxybaccatin iii
Role
preferred
Source
TCMBank
Preferred
Yes
Name
19-hydroxybaccatin iii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
19-hydroxybaccatin iii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-Epi-19-hydroxybaccatin III
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-Epi-19-hydroxybaccatin III
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-epi-19-hydroxybaccatin iii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-epi-19-hydroxybaccatin iii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
云南红豆杉; 喜马拉雅红豆杉; 苏门答腊红豆杉; 酱果紫杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
红豆杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG DOU SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
YUN NAN HONG DOU SHAN; XI MA LA YA HONG DOU SHAN; SU MEN DA LA HONG DOU SHAN;JIANG GUO ZI SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Yew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Yunnan Yew; HimaIayan Yew;Sumatran Yew; Common Yew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-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
19-hydroxy-baccatin III
Role
alias
Source
HERB_v2
Preferred
No
Name
19-hydroxy-baccatin III
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-(hydroxymethyl)-8,13,13-trimethyl-, (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-(hydroxymethyl)-8,13,13-trimethyl-, (2aR-(2aalpha,4beta,4abeta,6beta,9alpha,11alpha,12alpha,12aalpha,12balpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
78432-78-7
Role
alias
Source
HERB_v2
Preferred
No
Name
78432-78-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760958
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760958
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL447792
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL447792
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9037
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9037
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 330754
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 330754
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-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.
7-Epi-19-hydroxybaccatin III云南红豆杉; 喜马拉雅红豆杉; 苏门答腊红豆杉; 酱果紫杉红豆杉HONG DOU SHANYUN NAN HONG DOU SHAN; XI MA LA YA HONG DOU SHAN; SU MEN DA LA HONG DOU SHAN;JIANG GUO ZI SHANChinese YewYunnan Yew; HimaIayan Yew;Sumatran Yew; Common Yew((1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11-oxo-6-oxatetracyclo(11.3.1.03,10.04,7)heptadec-13-en-2-yl) benzoate19-hydroxy-baccatin III7,11-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-(hydroxymethyl)-8,13,13-trimethyl-, (2aR-(2aalpha,4beta,4abeta,6beta,9alpha,11alpha,12alpha,12aalpha,12balpha))-78432-78-7AKOS040760958CHEMBL447792FS-9037NSC 330754[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-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
HBIN002195HBIN013169
Npass
NPC259144
Tcmid
69339811
Pub Chem
1381139275318151
Tcmbank
TCMBANKIN005152TCMBANKIN030521TCMBANKIN054669TCMBANKIN059772
Etcm Ingredient
19-Hydroxybaccatin III7-Epi-19-hydroxybaccatin III
Itcmdb Generated
ITX-INGREDIENT-B98CBEA68A06ITX-INGREDIENT-B99537DA763DITX-INGREDIENT-C8C25E286177ITX-INGREDIENT-DF10BAA7BB7A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H38O12/c1-15-19(35)12-31(39)26(42-27(38)18-9-7-6-8-10-18)24-29(13-32,20(36)11-21-30(24,14-40-21)43-17(3)34)25(37)23(41-16(2)33)22(15)28(31,4)5/h6-10,19-21,23-24,26,32,35-36,39H,11-14H2,1-5H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1
Mol Wt
602.6330000000003
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)CO)OC(=O)C[C@@]12(C([H])([H])O[H])[C@]([H])([C@]([H])(OC(c3c([H])c([H])c([H])c([H])c3[H])=O)[C@@]4(O[H])C(C([H])([H])[H])(C([H])([H])[H])C(=C([C@@]([H])(O[H])C4([H])[H])C([H])([H])[H])[C@@]([H])(OC(C([H])([H])[
H])=O)C1=O)[C@@]5(OC(=O)C([H])([H])[H])[C@]([H])(OC5([H])[H])C([H])([H])[C@]2([H])O[H]
Mol Log P
0.6250000000000004
In Ch Ikey
SYDMVWLQJZBPIU-VHLOTGQHSA-N
Tcm Name
云南红豆杉; 喜马拉雅红豆杉; 苏门答腊红豆杉; 酱果紫杉红豆杉
Tcm Name2
HONG DOU SHANYUN NAN HONG DOU SHAN; XI MA LA YA HONG DOU SHAN; SU MEN DA LA HONG DOU SHAN;JIANG GUO ZI SHAN
Mol2 Path
/TCM_database/2003_3d_all/3979.mol2/TCM_database/2007_3d_all/06934.mol2
Reference
662662, 4666, 4800
Num Hdonors
4
Tcm Name En
Chinese YewYunnan Yew; HimaIayan Yew;Sumatran Yew; Common Yew
Drug Likeness
0.21
Num Hacceptors
12
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)CO)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)CO)OC(=O)C
Herb Alias Names
78432-78-7NSC 33075419-hydroxy-baccatin III[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate7,11-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-(hydroxymethyl)-8,13,13-trimethyl-, (2aR-(2aalpha,4beta,4abeta,6beta,9alpha,11alpha,12alpha,12aalpha,12balpha))-((1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11-oxo-6-oxatetracyclo(11.3.1.03,10.04,7)heptadec-13-en-2-yl) benzoateCHEMBL447792AKOS040760958FS-9037
Molecular Weight
602.240
Molecular Weight
602.6 g/mol
Molecular Formula
C31H38O12
Molecular Formula
C31H38O12
Molecular Formula
C31H38O12
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.9600.967
Quantitative Estimate Of Drug Likeness（Qed）
0.275