IngredientID 23095

Isovouacapenol d

C27H30O4

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 23095
Core Entity Id: 28859
Source Entity Count: 1
Preferred Name: Isovouacapenol d
Name En
Pubchem Id: 10905866
Smiles Canonical: CC1=C2CC(C3(C(CCCC3(C2=CC4=C1C=CO4)C)(C)C)O)OC(=O)C5=CC=CC=C5
Molecular Formula: C27H30O4
Molecular Weight: 418.5330
Inchikey: IEHCQOHUOBIHHN-XSBVVTFOSA-N
Inchi: InChI=1S/C27H30O4/c1-17-19-11-14-30-22(19)16-21-20(17)15-23(31-24(28)18-9-6-5-7-10-18)27(29)25(2,3)12-8-13-26(21,27)4/h5-7,9-11,14,16,23,29H,8,12-13,15H2,1-4H3/t23-,26-,27-/m1/s1
Isomeric Smiles: CC1=C2C[C@H]([C@@]3([C@@](C2=CC4=C1C=CO4)(CCCC3(C)C)C)O)OC(=O)C5=CC=CC=C5
Cas Id
Ob Score
Mol Logp: 5.7218
Num H Donors: 1
Num H Acceptors: 4
Num Rotatable Bonds: 2
Drug Likeness: 0.5410
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Isovouacapenol D

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Isovouacapenol d

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Isovouacapenol d

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

isovouacapenol d

Role

preferred

Source

TCMBank

Preferred

Yes

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

(2R,7R,8R)-7-Hydroxy-2,6,6,11-tetramethyl-15-oxatetracyclo(8.7.0.0,.0,)heptadeca-1(17),10,12(16),13-tetraen-8-yl benzoic acid

Role

alias

Source

HERB_v2

Preferred

Name

(2R,7R,8R)-7-Hydroxy-2,6,6,11-tetramethyl-15-oxatetracyclo(8.7.0.0,.0,)heptadeca-1(17),10,12(16),13-tetraen-8-yl benzoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

455255-16-0

Role

alias

Source

itcmdb_public

Preferred

Name

455255-16-0

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL491793

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL491793

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

((4aR,5R,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho(2,1-f)(1)benzofuran-5-yl) benzoate(2R,7R,8R)-7-Hydroxy-2,6,6,11-tetramethyl-15-oxatetracyclo(8.7.0.0,.0,)heptadeca-1(17),10,12(16),13-tetraen-8-yl benzoic acid455255-16-0CHEMBL491793[(4aR,5R,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] benzoate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN031356

Npass

NPC41689

Tcmid

11776

Pub Chem

10905866

Tcmbank

TCMBANKIN040338

Etcm Ingredient

Isovouacapenol D

Itcmdb Generated

ITX-INGREDIENT-39C130F641E8

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C27H30O4/c1-17-19-11-14-30-22(19)16-21-20(17)15-23(31-24(28)18-9-6-5-7-10-18)27(29)25(2,3)12-8-13-26(21,27)4/h5-7,9-11,14,16,23,29H,8,12-13,15H2,1-4H3/t23-,26-,27-/m1/s1

Mol Wt

418.5330000000001

Smiles

CC1=C2CC(C3(C(CCCC3(C2=CC4=C1C=CO4)C)(C)C)O)OC(=O)C5=CC=CC=C5

Mol Log P

5.721820000000006

In Ch Ikey

IEHCQOHUOBIHHN-XSBVVTFOSA-N

Mol2 Path

/TCM_database/2007_3d_all/11779.mol2

Reference

4639

Num Hdonors

Drug Likeness

0.541

Num Hacceptors

Isomeric Smiles

CC1=C2C[C@H]([C@@]3([C@@](C2=CC4=C1C=CO4)(CCCC3(C)C)C)O)OC(=O)C5=CC=CC=C5

Canonical Smiles

CC1=C2CC(C3(C(CCCC3(C2=CC4=C1C=CO4)C)(C)C)O)OC(=O)C5=CC=CC=C5

Herb Alias Names

((4aR,5R,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho(2,1-f)(1)benzofuran-5-yl) benzoate(2R,7R,8R)-7-Hydroxy-2,6,6,11-tetramethyl-15-oxatetracyclo(8.7.0.0,.0,)heptadeca-1(17),10,12(16),13-tetraen-8-yl benzoic acid(2R,7R,8R)-7-Hydroxy-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0,.0,]heptadeca-1(17),10,12(16),13-tetraen-8-yl benzoic acid[(4aR,5R,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] benzoateCHEMBL491793455255-16-0

Molecular Weight

418.210

Molecular Weight

418.5 g/mol

Molecular Formula

C27H30O4

Molecular Formula

C27H30O4

Molecular Formula

C27H30O4

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.620

Quantitative Estimate Of Drug Likeness（Qed）

0.541