ITCMDBv1
IngredientID 1541

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

C31H46O8

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
1541
Core Entity Id
4903
Source Entity Count
1
Preferred Name
2alpha,5alpha,10beta-triacetoxy-14beta-(2-methyl)butyryloxytaxa-4(20),11-diene
Name En
Pubchem Id
11049885
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])(C([H])([H])[H])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
C31H46O8
Molecular Weight
546.7010
Inchikey
USNOOZXSAIYFCE-XQOWVITFSA-N
Inchi
InChI=1S/C31H46O8/c1-11-16(2)29(35)39-23-14-17(3)25-24(37-20(6)33)15-31(10)13-12-22(36-19(5)32)18(4)26(31)28(38-21(7)34)27(23)30(25,8)9/h16,22-24,26-28H,4,11-15H2,1-3,5-10H3/t16-,22-,23-,24-,26-,27-,28-,31-/m0/s1
Isomeric Smiles
CC[C@H](C)C(=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
5.4782
Num H Donors
0
Num H Acceptors
8
Num Rotatable Bonds
6
Drug Likeness
0.2450
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
2alpha,5alpha,10beta-Triacetoxy-14beta-(2-methyl)butyryloxytaxa-4(20),11-diene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2alpha,5alpha,10beta-Triacetoxy-14beta-(2-methyl)butyryloxytaxa-4(20),11-diene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2alpha,5alpha,10beta-triacetoxy-14beta-(2-methyl)butyryloxytaxa-4(20),11-diene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2alpha,5alpha,10beta-triacetoxy-14beta-(2-methyl)butyryloxytaxa-4(20),11-diene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
紫杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZI SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Yew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL465852
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL465852
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

紫杉ZI SHANJapanese YewCHEMBL465852

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN005241
Npass
NPC69713
Tcmid
32090
Pub Chem
11049885
Tcmbank
TCMBANKIN057445
Etcm Ingredient
2alpha,5alpha,10beta-Triacetoxy-14beta-(2-methyl)butyryloxytaxa-4(20),11-diene
Itcmdb Generated
ITX-INGREDIENT-5317DB0DD454ITX-INGREDIENT-7EA2997C0947

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C31H46O8/c1-11-16(2)29(35)39-23-14-17(3)25-24(37-20(6)33)15-31(10)13-12-22(36-19(5)32)18(4)26(31)28(38-21(7)34)27(23)30(25,8)9/h16,22-24,26-28H,4,11-15H2,1-3,5-10H3/t16-,22-,23-,24-,26-,27-,28-,31-/m0/s1
Mol Wt
546.7010000000002
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])(C([H])([H])[H])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
5.478200000000006
In Ch Ikey
USNOOZXSAIYFCE-XQOWVITFSA-N
Tcm Name
紫杉
Tcm Name2
ZI SHAN
Mol2 Path
/TCM_database/2003_3d_all/8489.mol2
Reference
662
Num Hdonors
0
Tcm Name En
Japanese Yew
Drug Likeness
0.245
Num Hacceptors
8
Isomeric Smiles
CC[C@H](C)C(=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(C)C(=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
CHEMBL465852
Molecular Weight
546.320
Molecular Formula
C31H46O8
Molecular Formula
C31H46O8
Molecular Formula
C31H46O8
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.707
Quantitative Estimate Of Drug Likeness（Qed）
0.245