ITCMDBv1
IngredientID 1544

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

C31H46O8

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Relationship Network

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
1544
Core Entity Id
4906
Source Entity Count
1
Preferred Name
2alpha,5alpha,10beta-triacetoxy-14beta-((s)2-methyl)butyryl-oxytaxa-4(20),11-diene
Name En
Pubchem Id
5322004
Smiles Canonical
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
Molecular Formula
C31H46O8
Molecular Weight
546.7010
Inchikey
USNOOZXSAIYFCE-ALLYKNSASA-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
CCC(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-((s)2-methyl)butyryl-oxytaxa-4(20),11-diene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2alpha,5alpha,10beta-triacetoxy-14beta-((s)2-methyl)butyryl-oxytaxa-4(20),11-diene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL394387
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL394387
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

CHEMBL394387

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN005244
Tcmid
21513
Pub Chem
5322004
Tcmbank
TCMBANKIN060644

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
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
Mol Log P
5.478200000000006
In Ch Ikey
USNOOZXSAIYFCE-ALLYKNSASA-N
Num Hdonors
0
Drug Likeness
0.245
Num Hacceptors
8
Isomeric Smiles
CCC(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
CHEMBL394387
Molecular Formula
C31H46O8
Molecular Formula
C31H46O8
Num Rotatable Bonds
6