ITCMDBv1
IngredientID 23093

Isovouacapenol a

C27H32O4

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
23093
Core Entity Id
28856
Source Entity Count
1
Preferred Name
Isovouacapenol a
Name En
Pubchem Id
636673
Smiles Canonical
CC1(CCCC2(C1(C(CC3C2CC4=C(C3=C)C=CO4)OC(=O)C5=CC=CC=C5)O)C)C
Molecular Formula
C27H32O4
Molecular Weight
420.5490
Inchikey
CAKOAOJDETWCQH-BSMIGITPSA-N
Inchi
InChI=1S/C27H32O4/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/h5-7,9-11,14,20-21,23,29H,1,8,12-13,15-16H2,2-4H3/t20-,21-,23+,26+,27+/m0/s1
Isomeric Smiles
C[C@]12CCCC([C@@]1([C@@H](C[C@@H]3[C@@H]2CC4=C(C3=C)C=CO4)OC(=O)C5=CC=CC=C5)O)(C)C
Cas Id
Ob Score
Mol Logp
5.6581
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
2
Drug Likeness
0.6370
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Isovouacapenol A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isovouacapenol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isovouacapenol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isovouacapenol a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2R,7R,8R,10R)-7-Hydroxy-2,6,6-trimethyl-11-methylidene-15-oxatetracyclo(8.7.0.0,.0,)heptadeca-12(16),13-dien-8-yl benzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2R,7R,8R,10R)-7-Hydroxy-2,6,6-trimethyl-11-methylidene-15-oxatetracyclo(8.7.0.0,.0,)heptadeca-12(16),13-dien-8-yl benzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(4a,5,6a,11a,11b)-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydro-4,4,11b-trimethyl-7-methylenephenanthro(3,2-b)furan-4a,5-diol-5-benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(4a,5,6a,11a,11b)-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydro-4,4,11b-trimethyl-7-methylenephenanthro[3,2-b]furan-4a,5-diol-5-benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aR,5R,6aR,11aS,11bR)-4a-hydroxy-4,4,11b-trimethyl-7-methylene-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-5-yl rel-benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aR,5R,6aR,11aS,11bR)-4a-hydroxy-4,4,11b-trimethyl-7-methylene-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-5-yl rel-benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid 4a-hydroxy-4,4,11b-trimethyl-7-methylene-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydro-10-oxa-cyclopenta[b]phenanthren-5-yl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid 4a-hydroxy-4,4,11b-trimethyl-7-methylene-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydro-10-oxa-cyclopenta[b]phenanthren-5-yl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
[(4aR,5R,6aR,11aS,11bR)-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(4aR,5R,6aR,11aS,11bR)-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
phenanthro[3,2-b]furan-4a,5(2H)-diol, 1,3,4,5,6,6a,7,11,11a,11b-decahydro-4,4,11b-trimethyl-7-methylene-, 5-benzoate, (4aR,5R,6aR,11aS,11bR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
phenanthro[3,2-b]furan-4a,5(2H)-diol, 1,3,4,5,6,6a,7,11,11a,11b-decahydro-4,4,11b-trimethyl-7-methylene-, 5-benzoate, (4aR,5R,6aR,11aS,11bR)-
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,2R,7R,8R,10R)-7-Hydroxy-2,6,6-trimethyl-11-methylidene-15-oxatetracyclo(8.7.0.0,.0,)heptadeca-12(16),13-dien-8-yl benzoic acid(4a,5,6a,11a,11b)-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydro-4,4,11b-trimethyl-7-methylenephenanthro(3,2-b)furan-4a,5-diol-5-benzoate(4a,5,6a,11a,11b)-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydro-4,4,11b-trimethyl-7-methylenephenanthro[3,2-b]furan-4a,5-diol-5-benzoate(4aR,5R,6aR,11aS,11bR)-4a-hydroxy-4,4,11b-trimethyl-7-methylene-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-5-yl rel-benzoateBenzoic acid 4a-hydroxy-4,4,11b-trimethyl-7-methylene-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydro-10-oxa-cyclopenta[b]phenanthren-5-yl ester[(4aR,5R,6aR,11aS,11bR)-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoatephenanthro[3,2-b]furan-4a,5(2H)-diol, 1,3,4,5,6,6a,7,11,11a,11b-decahydro-4,4,11b-trimethyl-7-methylene-, 5-benzoate, (4aR,5R,6aR,11aS,11bR)-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN031354
Npass
NPC7059
Tcmid
11774
Pub Chem
636673
Tcmbank
TCMBANKIN042303
Etcm Ingredient
Isovouacapenol A
Itcmdb Generated
ITX-INGREDIENT-4D2BD057C6FE

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C27H32O4/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/h5-7,9-11,14,20-21,23,29H,1,8,12-13,15-16H2,2-4H3/t20-,21-,23+,26+,27+/m0/s1
Mol Wt
420.5490000000001
Smiles
CC1(CCCC2(C1(C(CC3C2CC4=C(C3=C)C=CO4)OC(=O)C5=CC=CC=C5)O)C)C
Mol Log P
5.658100000000006
In Ch Ikey
CAKOAOJDETWCQH-BSMIGITPSA-N
Mol2 Path
/TCM_database/2007_3d_all/11777.mol2
Reference
4639
Num Hdonors
1
Drug Likeness
0.637
Num Hacceptors
4
Isomeric Smiles
C[C@]12CCCC([C@@]1([C@@H](C[C@@H]3[C@@H]2CC4=C(C3=C)C=CO4)OC(=O)C5=CC=CC=C5)O)(C)C
Canonical Smiles
CC1(CCCC2(C1(C(CC3C2CC4=C(C3=C)C=CO4)OC(=O)C5=CC=CC=C5)O)C)C
Herb Alias Names
(4aR,5R,6aR,11aS,11bR)-4a-hydroxy-4,4,11b-trimethyl-7-methylene-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-5-yl rel-benzoate[(4aR,5R,6aR,11aS,11bR)-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoateBenzoic acid 4a-hydroxy-4,4,11b-trimethyl-7-methylene-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydro-10-oxa-cyclopenta[b]phenanthren-5-yl esterphenanthro[3,2-b]furan-4a,5(2H)-diol, 1,3,4,5,6,6a,7,11,11a,11b-decahydro-4,4,11b-trimethyl-7-methylene-, 5-benzoate, (4aR,5R,6aR,11aS,11bR)-((4aR,5R,6aR,11aS,11bR)-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho(2,1-f)(1)benzofuran-5-yl) benzoate(1S,2R,7R,8R,10R)-7-Hydroxy-2,6,6-trimethyl-11-methylidene-15-oxatetracyclo(8.7.0.0,.0,)heptadeca-12(16),13-dien-8-yl benzoic acid(1S,2R,7R,8R,10R)-7-Hydroxy-2,6,6-trimethyl-11-methylidene-15-oxatetracyclo[8.7.0.0,.0,]heptadeca-12(16),13-dien-8-yl benzoic acid(4a,5,6a,11a,11b)-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydro-4,4,11b-trimethyl-7-methylenephenanthro(3,2-b)furan-4a,5-diol-5-benzoate(4a,5,6a,11a,11b)-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydro-4,4,11b-trimethyl-7-methylenephenanthro[3,2-b]furan-4a,5-diol-5-benzoate
Molecular Weight
420.230
Molecular Weight
420.5 g/mol
Molecular Formula
C27H32O4
Molecular Formula
C27H32O4
Molecular Formula
C27H32O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.701
Quantitative Estimate Of Drug Likeness（Qed）
0.637