IngredientID 1557

(+)-2alpha-acetoxy-2',7-dideacetoxy-1-hydroxy-austrospicatine

C39H53NO11

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 1557
Core Entity Id: 4920
Source Entity Count: 1
Preferred Name: (+)-2alpha-acetoxy-2',7-dideacetoxy-1-hydroxy-austrospicatine
Name En
Pubchem Id: 5320472
Smiles Canonical: CC1=C2C(C(C3(CCC(C(=C)C3C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C)OC(=O)CC(C4=CC=CC=C4)N(C)C)C)OC(=O)C)OC(=O)C
Molecular Formula: C39H53NO11
Molecular Weight: 711.8490
Inchikey: WYAAYNQXAYRFAF-OQGGKHJOSA-N
Inchi: InChI=1S/C39H53NO11/c1-21-29(51-31(45)19-28(40(10)11)27-15-13-12-14-16-27)17-18-38(9)33(21)35(49-25(5)43)39(46)20-30(47-23(3)41)22(2)32(37(39,7)8)34(48-24(4)42)36(38)50-26(6)44/h12-16,28-30,33-36,46H,1,17-20H2,2-11H3/t28?,29-,30-,33-,34+,35-,36-,38+,39+/m0/s1
Isomeric Smiles: CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)OC(=O)CC(C4=CC=CC=C4)N(C)C)C)OC(=O)C)OC(=O)C
Cas Id
Ob Score
Mol Logp: 4.7816
Num H Donors: 1
Num H Acceptors: 12
Num Rotatable Bonds: 9
Drug Likeness: 0.2130
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(+)-2alpha-Acetoxy-2',7-dideacetoxy-1-hydroxy-austrospicatine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(+)-2alpha-acetoxy-2',7-dideacetoxy-1-hydroxy-austrospicatine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(+)-2alpha-acetoxy-2',7-dideacetoxy-1-hydroxy-austrospicatine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(+)-2alpha-acetoxy-2',7-dideacetoxy-1-hydroxy-austrospicatine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(+)-2α-acetoxy-2',7-dideacetoxy-1-hydroxy-austrospicatine

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(+)-2α-acetoxy-2',7-dideacetoxy-1-hydroxy-austrospicatine

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN005260

Npass

NPC328158

Tcmid

15825404

Pub Chem

5320472

Tcmbank

TCMBANKIN045629

Etcm Ingredient

(+)-2alpha-Acetoxy-2',7-dideacetoxy-1-hydroxy-austrospicatine

Itcmdb Generated

ITX-INGREDIENT-8CB1CB8C92B5

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C39H53NO11/c1-21-29(51-31(45)19-28(40(10)11)27-15-13-12-14-16-27)17-18-38(9)33(21)35(49-25(5)43)39(46)20-30(47-23(3)41)22(2)32(37(39,7)8)34(48-24(4)42)36(38)50-26(6)44/h12-16,28-30,33-36,46H,1,17-20H2,2-11H3/t28?,29-,30-,33-,34+,35-,36-,38+,39+/m0/s1

Mol Wt

711.8490000000002

Smiles

CC1=C2C(C(C3(CCC(C(=C)C3C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C)OC(=O)CC(C4=CC=CC=C4)N(C)C)C)OC(=O)C)OC(=O)C

Mol Log P

4.781600000000005

In Ch Ikey

WYAAYNQXAYRFAF-OQGGKHJOSA-N

Mol2 Path

/TCM_database/2003_3d_all/63.mol2

Reference

662

Num Hdonors

Drug Likeness

0.213

Num Hacceptors

Isomeric Smiles

CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)OC(=O)CC(C4=CC=CC=C4)N(C)C)C)OC(=O)C)OC(=O)C

Canonical Smiles

CC1=C2C(C(C3(CCC(C(=C)C3C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C)OC(=O)CC(C4=CC=CC=C4)N(C)C)C)OC(=O)C)OC(=O)C

Molecular Weight

711.360

Molecular Weight

711.8 g/mol

Molecular Formula

C39H53NO11

Molecular Formula

C39H53NO11

Molecular Formula

C39H53NO11

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.824

Quantitative Estimate Of Drug Likeness（Qed）

0.213