ITCMDBv1
IngredientID 1542

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

C30H44O8

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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
1542
Core Entity Id
4904
Source Entity Count
1
Preferred Name
2alpha,5alpha,10beta-triacetoxy-14beta-iso-butyryloxytaxa-4(20),11-diene
Name En
Pubchem Id
5322002
Smiles Canonical
C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](OC(=O)C(C)C)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
Molecular Formula
C30H44O8
Molecular Weight
532.3000
Inchikey
UXTLOYZKAVGZJO-ATYYVORYSA-N
Inchi
InChI=1S/C30H44O8/c1-15(2)28(34)38-22-13-16(3)24-23(36-19(6)32)14-30(10)12-11-21(35-18(5)31)17(4)25(30)27(37-20(7)33)26(22)29(24,8)9/h15,21-23,25-27H,4,11-14H2,1-3,5-10H3/t21-,22-,23-,25-,26-,27-,30-/m0/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
4.2000
Num H Donors
0
Num H Acceptors
8
Num Rotatable Bonds
9
Drug Likeness
Polar Surface Area
105.0000
Molecular Volume
Alogp

Names

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

Name
2alpha,5alpha,10beta-Triacetoxy-14beta-isobutyryloxytaxa-4(20),11-diene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2alpha,5alpha,10beta-Triacetoxy-14beta-isobutyryloxytaxa-4(20),11-diene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2alpha,5alpha,10beta-triacetoxy-14beta-iso-butyryloxytaxa-4(20),11-diene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2alpha,5alpha,10beta-triacetoxy-14beta-iso-butyryloxytaxa-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
2alpha,5alpha,10beta-triacetoxy-14beta-isobutyryloxytaxa-4(20),11-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2alpha,5alpha,10beta-triacetoxy-14beta-isobutyryloxytaxa-4(20),11-diene
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2alpha,5alpha,10beta-Triacetoxy-14beta-isobutyryloxytaxa-4(20),11-diene红豆杉HONG DOU SHANChinese Yew

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN005242
Tcmid
2151132089
Tcmbank
TCMBANKIN012467
Etcm Ingredient
2alpha,5alpha,10beta-Triacetoxy-14beta-isobutyryloxytaxa-4(20),11-diene
Itcmdb Generated
ITX-INGREDIENT-5D7FDDFC02E8ITX-INGREDIENT-92882D9E6233

Attributes

Merged source attributes and domain-specific metadata.

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])[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]
Tcm Name
红豆杉
Tcm Name2
HONG DOU SHAN
Mol2 Path
/TCM_database/2003_3d_all/8488.mol2
Reference
662
Tcm Name En
Chinese Yew
Herb Alias Names
2alpha,5alpha,10beta-triacetoxy-14beta-isobutyryloxytaxa-4(20),11-diene
Molecular Weight
532.300
Molecular Formula
C30H44O8
Molecular Formula
C30H44O8
Molecular Formula
C30H44O8
Fda Maximum Daily Dose (Fdamdd)
0.424
Quantitative Estimate Of Drug Likeness（Qed）
0.274