ITCMDBv1
IngredientID 1543

2alpha,5alpha,10beta-triacetoxy-14beta-propionyloxytaxa-4(20),11-diene

C29H42O8

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Herb: 3Ingredient: 1Target: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
1543
Core Entity Id
4905
Source Entity Count
1
Preferred Name
2alpha,5alpha,10beta-triacetoxy-14beta-propionyloxytaxa-4(20),11-diene
Name En
Pubchem Id
5322006
Smiles Canonical
[C@@]12(C([H])([H])[H])[C@]([H])([C@]([H])(OC(C([H])([H])[H])=O)[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])C(=C(C([H])([H])[H])C([H])([H])[C@]3([H])OC(=O)C([H])([H])C([H])([H])[H])[C@@]([H])(OC(C([H] )([H])[H])=O)C1([H])[H])C(=C([H])[H])[C@@]([H])(OC(C([H])([H])[H])=O)C([H])([H])C2([H])[H]
Molecular Formula
C29H42O8
Molecular Weight
518.6470
Inchikey
ZWQAAAFHPAEGHU-WUJYLJESSA-N
Inchi
InChI=1S/C29H42O8/c1-10-23(33)37-21-13-15(2)24-22(35-18(5)31)14-29(9)12-11-20(34-17(4)30)16(3)25(29)27(36-19(6)32)26(21)28(24,7)8/h20-22,25-27H,3,10-14H2,1-2,4-9H3/t20-,21-,22-,25-,26-,27-,29-/m0/s1
Isomeric Smiles
CCC(=O)O[C@H]1CC(=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@H]1C2(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C)C
Cas Id
Ob Score
Mol Logp
4.8421
Num H Donors
0
Num H Acceptors
8
Num Rotatable Bonds
5
Drug Likeness
0.2890
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
2alpha,5alpha,10beta-Triacetoxy-14beta-propionyloxytaxa-4(20),11-diene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2alpha,5alpha,10beta-Triacetoxy-14beta-propionyloxytaxa-4(20),11-diene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2alpha,5alpha,10beta-triacetoxy-14beta-propionyloxytaxa-4(20),11-diene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2alpha,5alpha,10beta-triacetoxy-14beta-propionyloxytaxa-4(20),11-diene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
红豆杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG DOU SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Yew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2α,5α,10β-triacetoxy-14β-propionyloxytaxa-4(20),11-diene
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL391546
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL391546
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

红豆杉HONG DOU SHANChinese Yew2α,5α,10β-triacetoxy-14β-propionyloxytaxa-4(20),11-dieneCHEMBL391546

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN005243
Npass
NPC102640
Tcmid
2151532091
Pub Chem
5322006
Tcmbank
TCMBANKIN049665
Etcm Ingredient
2alpha,5alpha,10beta-Triacetoxy-14beta-propionyloxytaxa-4(20),11-diene
Itcmdb Generated
ITX-INGREDIENT-3DBDC6B98580

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C29H42O8/c1-10-23(33)37-21-13-15(2)24-22(35-18(5)31)14-29(9)12-11-20(34-17(4)30)16(3)25(29)27(36-19(6)32)26(21)28(24,7)8/h20-22,25-27H,3,10-14H2,1-2,4-9H3/t20-,21-,22-,25-,26-,27-,29-/m0/s1
Mol Wt
518.6470000000003
Smiles
[C@@]12(C([H])([H])[H])[C@]([H])([C@]([H])(OC(C([H])([H])[H])=O)[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])C(=C(C([H])([H])[H])C([H])([H])[C@]3([H])OC(=O)C([H])([H])C([H])([H])[H])[C@@]([H])(OC(C([H] )([H])[H])=O)C1([H])[H])C(=C([H])[H])[C@@]([H])(OC(C([H])([H])[H])=O)C([H])([H])C2([H])[H]
Mol Log P
4.842100000000005
In Ch Ikey
ZWQAAAFHPAEGHU-WUJYLJESSA-N
Tcm Name
红豆杉
Tcm Name2
HONG DOU SHAN
Mol2 Path
/TCM_database/2003_3d_all/8490.mol2
Reference
662
Num Hdonors
0
Tcm Name En
Chinese Yew
Drug Likeness
0.289
Num Hacceptors
8
Isomeric Smiles
CCC(=O)O[C@H]1CC(=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@H]1C2(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C)C
Canonical Smiles
CCC(=O)OC1CC(=C2C(CC3(CCC(C(=C)C3C(C1C2(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C)C
Herb Alias Names
CHEMBL391546
Molecular Weight
518.290
Molecular Formula
C29H42O8
Molecular Formula
C29H42O8
Molecular Formula
C29H42O8
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.870
Quantitative Estimate Of Drug Likeness（Qed）
0.289