ITCMDBv1
IngredientID 1551

2alpha,5alpha-dihydroxy-7beta,9alpha,10beta,13alpha-tetraacetoxy-4(20),11-taxadiene

C28H40O10

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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
1551
Core Entity Id
4914
Source Entity Count
1
Preferred Name
2alpha,5alpha-dihydroxy-7beta,9alpha,10beta,13alpha-tetraacetoxy-4(20),11-taxadiene
Name En
Pubchem Id
44351600
Smiles Canonical
CC1=C2C(C(C3(C(CC(C(=C)C3C(C(C2(C)C)CC1OC(=O)C)O)O)OC(=O)C)C)OC(=O)C)OC(=O)C
Molecular Formula
C28H40O10
Molecular Weight
536.6180
Inchikey
BACKFCRAHXFXCH-LNLYLEBQSA-N
Inchi
InChI=1S/C28H40O10/c1-12-19(33)11-21(36-15(4)30)28(9)22(12)24(34)18-10-20(35-14(3)29)13(2)23(27(18,7)8)25(37-16(5)31)26(28)38-17(6)32/h18-22,24-26,33-34H,1,10-11H2,2-9H3/t18-,19-,20-,21-,22-,24+,25+,26-,28+/m0/s1
Isomeric Smiles
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)O)O)OC(=O)C)C)OC(=O)C)OC(=O)C
Cas Id
Ob Score
7.6319
Mol Logp
2.3936
Num H Donors
2
Num H Acceptors
10
Num Rotatable Bonds
4
Drug Likeness
0.3120
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
2Alpha,5Alpha-Dihydroxy-7Beta,9Alpha,10Beta,13Alpha-Tetraacetoxy-4(20),11-Taxadiene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2alpha,5alpha-Dihydroxy-7beta,9alpha,10beta,13alpha-tetraacetoxy-4(20),11-taxadiene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2alpha,5alpha-Dihydroxy-7beta,9alpha,10beta,13alpha-tetraacetoxy-4(20),11-taxadiene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2alpha,5alpha-dihydroxy-7beta,9alpha,10beta,13alpha-tetraacetoxy-4(20),11-taxadiene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2alpha,5alpha-dihydroxy-7beta,9alpha,10beta,13alpha-tetraacetoxy-4(20),11-taxadiene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2alpha,5alpha-dihydroxy-7beta,9alpha,10beta,13alpha-tetraacetoxy-4(20),11-taxadiene
Role
alias
Source
TCMBank
Preferred
No
Name
2α,5α-dihydroxy-7β,9α,10β,13α-tetraacetoxy-4(20),11-taxadiene
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL128080
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL128080
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2α,5α-dihydroxy-7β,9α,10β,13α-tetraacetoxy-4(20),11-taxadieneCHEMBL128080

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN005251
Npass
NPC211810
Tcmid
258736139
Tcmsp
MOL008140
Sym Map
SMIT00870
Pub Chem
44351600
Tcmbank
TCMBANKIN043867
Etcm Ingredient
2alpha,5alpha-Dihydroxy-7beta,9alpha,10beta,13alpha-tetraacetoxy-4(20),11-taxadiene
Itcmdb Generated
ITX-INGREDIENT-F129B0A11F8B

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C28H40O10/c1-12-19(33)11-21(36-15(4)30)28(9)22(12)24(34)18-10-20(35-14(3)29)13(2)23(27(18,7)8)25(37-16(5)31)26(28)38-17(6)32/h18-22,24-26,33-34H,1,10-11H2,2-9H3/t18-,19-,20-,21-,22-,24+,25+,26-,28+/m0/s1
Mol Wt
536.6180000000003
Smiles
CC1=C2C(C(C3(C(CC(C(=C)C3C(C(C2(C)C)CC1OC(=O)C)O)O)OC(=O)C)C)OC(=O)C)OC(=O)C
Mol Log P
2.3936
Version
v1,v2
In Ch Ikey
BACKFCRAHXFXCH-LNLYLEBQSA-N
Ob Score
7.6319237.6319233517.632
Suppress
0
Mol2 Path
/TCM_database/2003_3d_all/2452.mol2
Reference
662
Num Hdonors
2
Drug Likeness
0.312
Num Hacceptors
10
Isomeric Smiles
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)O)O)OC(=O)C)C)OC(=O)C)OC(=O)C
Molecule Weight
536.68
Canonical Smiles
CC1=C2C(C(C3(C(CC(C(=C)C3C(C(C2(C)C)CC1OC(=O)C)O)O)OC(=O)C)C)OC(=O)C)OC(=O)C
Herb Alias Names
CHEMBL128080
Molecular Weight
536.260
Molecular Weight
536.6 g/mol
Molecule Formula
C28H40O10
Molecular Formula
C28H40O10
Molecular Formula
C28H40O10
Molecular Formula
C28H40O10
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.787
Quantitative Estimate Of Drug Likeness（Qed）
0.312