IngredientID 7520

6beta-benzoyl-7beta-hydroxyvouacapen-5alpha-ol

C27H34O5

Relationship Network

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 7520
Core Entity Id: 11540
Source Entity Count: 1
Preferred Name: 6beta-benzoyl-7beta-hydroxyvouacapen-5alpha-ol
Name En
Pubchem Id: 3009285
Smiles Canonical: CC1C2C(CC3=C1C=CO3)C4(CCCC(C4(C(C2O)OC(=O)C5=CC=CC=C5)O)(C)C)C
Molecular Formula: C27H34O5
Molecular Weight: 438.5640
Inchikey: YMUSGWGTHSRGHT-WVTZLOSNSA-N
Inchi: InChI=1S/C27H34O5/c1-16-18-11-14-31-20(18)15-19-21(16)22(28)23(32-24(29)17-9-6-5-7-10-17)27(30)25(2,3)12-8-13-26(19,27)4/h5-7,9-11,14,16,19,21-23,28,30H,8,12-13,15H2,1-4H3/t16-,19-,21-,22+,23+,26+,27+/m0/s1
Isomeric Smiles: C[C@@H]1[C@H]2[C@H](CC3=C1C=CO3)[C@]4(CCCC([C@@]4([C@@H]([C@@H]2O)OC(=O)C5=CC=CC=C5)O)(C)C)C
Cas Id
Ob Score
Mol Logp: 4.7192
Num H Donors: 2
Num H Acceptors: 5
Num Rotatable Bonds: 2
Drug Likeness: 0.6630
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

6-beta-Benzoyl-7-beta-hydroxyvouacapen-5-alpha-ol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

6beta-benzoyl-7beta-hydroxyvouacapen-5alpha-ol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

6beta-benzoyl-7beta-hydroxyvouacapen-5alpha-ol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

((4aR,5R,6R,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho(2,1-f)(1)benzofuran-5-yl) benzoate

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,2R,7R,8R,9R,10S,11R)-7,9-Dihydroxy-2,6,6,11-tetramethyl-15-oxatetracyclo(8.7.0.0,.0,)heptadeca-12(16),13-dien-8-yl benzoic acid

Role

alias

Source

HERB_v2

Preferred

Name

(1S,2R,7R,8R,9R,10S,11R)-7,9-Dihydroxy-2,6,6,11-tetramethyl-15-oxatetracyclo(8.7.0.0,.0,)heptadeca-12(16),13-dien-8-yl benzoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(4aR,5R,6R,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro(3,2-b)furan-5-yl benzoate

Role

alias

Source

itcmdb_public

Preferred

Name

(4aR,5R,6R,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro(3,2-b)furan-5-yl benzoate

Role

alias

Source

HERB_v2

Preferred

Name

455255-15-9

Role

alias

Source

HERB_v2

Preferred

Name

455255-15-9

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040761916

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040761916

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL522805

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL522805

Role

alias

Source

itcmdb_public

Preferred

Name

ISOVOUACAPENOL C

Role

alias

Source

HERB_v2

Preferred

Name

ISOVOUACAPENOL C

Role

alias

Source

itcmdb_public

Preferred

Name

[(4aR,5R,6R,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] benzoate

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

6-beta-Benzoyl-7-beta-hydroxyvouacapen-5-alpha-ol((4aR,5R,6R,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho(2,1-f)(1)benzofuran-5-yl) benzoate(1S,2R,7R,8R,9R,10S,11R)-7,9-Dihydroxy-2,6,6,11-tetramethyl-15-oxatetracyclo(8.7.0.0,.0,)heptadeca-12(16),13-dien-8-yl benzoic acid(4aR,5R,6R,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro(3,2-b)furan-5-yl benzoate455255-15-9AKOS040761916CHEMBL522805ISOVOUACAPENOL C[(4aR,5R,6R,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] benzoate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN012260

Npass

NPC79571

Tcmid

2244

Pub Chem

3009285

Etcm Ingredient

6-beta-Benzoyl-7-beta-hydroxyvouacapen-5-alpha-ol

Itcmdb Generated

ITX-INGREDIENT-9490468E13B4

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C27H34O5/c1-16-18-11-14-31-20(18)15-19-21(16)22(28)23(32-24(29)17-9-6-5-7-10-17)27(30)25(2,3)12-8-13-26(19,27)4/h5-7,9-11,14,16,19,21-23,28,30H,8,12-13,15H2,1-4H3/t16-,19-,21-,22+,23+,26+,27+/m0/s1

Mol Wt

438.5640000000001

Mol Log P

4.719200000000004

In Ch Ikey

YMUSGWGTHSRGHT-WVTZLOSNSA-N

Num Hdonors

Drug Likeness

0.663

Num Hacceptors

Isomeric Smiles

C[C@@H]1[C@H]2[C@H](CC3=C1C=CO3)[C@]4(CCCC([C@@]4([C@@H]([C@@H]2O)OC(=O)C5=CC=CC=C5)O)(C)C)C

Canonical Smiles

CC1C2C(CC3=C1C=CO3)C4(CCCC(C4(C(C2O)OC(=O)C5=CC=CC=C5)O)(C)C)C

Herb Alias Names

ISOVOUACAPENOL C455255-15-9[(4aR,5R,6R,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] benzoate((4aR,5R,6R,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho(2,1-f)(1)benzofuran-5-yl) benzoate(1S,2R,7R,8R,9R,10S,11R)-7,9-Dihydroxy-2,6,6,11-tetramethyl-15-oxatetracyclo(8.7.0.0,.0,)heptadeca-12(16),13-dien-8-yl benzoic acid(1S,2R,7R,8R,9R,10S,11R)-7,9-Dihydroxy-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0,.0,]heptadeca-12(16),13-dien-8-yl benzoic acid(4aR,5R,6R,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro(3,2-b)furan-5-yl benzoate(4aR,5R,6R,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-5-yl benzoateCHEMBL522805AKOS040761916

Molecular Weight

438.240

Molecular Formula

C27H34O5

Molecular Formula

C27H34O5

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.026

Quantitative Estimate Of Drug Likeness（Qed）

0.663