ITCMDBv1
IngredientID 1561

2alpha-acetoxy-2'beta-deacetylaustrospicatine

C41H55NO13

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Relationship Network

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
1561
Core Entity Id
4925
Source Entity Count
1
Preferred Name
2alpha-acetoxy-2'beta-deacetylaustrospicatine
Name En
Pubchem Id
5320194
Smiles Canonical
CC1=C2C(C(C3(C(CC(C(=C)C3C(C(C2(C)C)CC1OC(=O)C)OC(=O)C)OC(=O)C(C(C4=CC=CC=C4)N(C)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C
Molecular Formula
C41H55NO13
Molecular Weight
769.8850
Inchikey
QKAXSFGPBDTEAN-SGFOROSVSA-N
Inchi
InChI=1S/C41H55NO13/c1-20-29(50-22(3)43)18-28-36(52-24(5)45)33-21(2)30(55-39(49)35(48)34(42(11)12)27-16-14-13-15-17-27)19-31(51-23(4)44)41(33,10)38(54-26(7)47)37(53-25(6)46)32(20)40(28,8)9/h13-17,28-31,33-38,48H,2,18-19H2,1,3-12H3/t28?,29-,30-,31-,33-,34?,35+,36+,37+,38-,41+/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(C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)OC(=O)[C@@H](C(C4=CC=CC=C4)N(C)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C
Cas Id
Ob Score
Mol Logp
4.1791
Num H Donors
1
Num H Acceptors
14
Num Rotatable Bonds
10
Drug Likeness
0.2030
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
2alpha-Acetoxy-2'beta-deacetylaustrospicatine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2alpha-acetoxy-2'beta-deacetylaustrospicatine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2alpha-acetoxy-2'beta-deacetylaustrospicatine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2alpha-acetoxy-2'beta-deacetylaustrospicatine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2α-acetoxy-2'β-deacetylaustrospicatine
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:228985
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228985
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3R,5S,7S,8S,9R,10R,13S)-2,7,9,10,13-pentaacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R,5S,7S,8S,9R,10R,13S)-2,7,9,10,13-pentaacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2α-acetoxy-2'β-deacetylaustrospicatineCHEBI:228985[(2R,3R,5S,7S,8S,9R,10R,13S)-2,7,9,10,13-pentaacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN005264
Tcmid
15025473
Pub Chem
5320194
Tcmbank
TCMBANKIN045856
Etcm Ingredient
2alpha-Acetoxy-2'beta-deacetylaustrospicatine
Itcmdb Generated
ITX-INGREDIENT-130926DD6526

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C41H55NO13/c1-20-29(50-22(3)43)18-28-36(52-24(5)45)33-21(2)30(55-39(49)35(48)34(42(11)12)27-16-14-13-15-17-27)19-31(51-23(4)44)41(33,10)38(54-26(7)47)37(53-25(6)46)32(20)40(28,8)9/h13-17,28-31,33-38,48H,2,18-19H2,1,3-12H3/t28?,29-,30-,31-,33-,34?,35+,36+,37+,38-,41+/m0/s1
Mol Wt
769.8850000000002
Mol Log P
4.179100000000003
In Ch Ikey
QKAXSFGPBDTEAN-SGFOROSVSA-N
Mol2 Path
/TCM_database/2003_3d_all/59.mol2
Reference
662
Num Hdonors
1
Drug Likeness
0.203
Num Hacceptors
14
Isomeric Smiles
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H](C(C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)OC(=O)[C@@H](C(C4=CC=CC=C4)N(C)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C
Canonical Smiles
CC1=C2C(C(C3(C(CC(C(=C)C3C(C(C2(C)C)CC1OC(=O)C)OC(=O)C)OC(=O)C(C(C4=CC=CC=C4)N(C)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C
Herb Alias Names
CHEBI:228985[(2R,3R,5S,7S,8S,9R,10R,13S)-2,7,9,10,13-pentaacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate
Molecular Weight
769.370
Molecular Formula
C41H55NO13
Molecular Formula
C41H55NO13
Molecular Formula
C41H55NO13
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.811
Quantitative Estimate Of Drug Likeness（Qed）
0.203