ITCMDBv1
IngredientID 4045

Epifridelinol

C32H54O2

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Herb: 12Ingredient: 1Target: 2Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
4045
Core Entity Id
7682
Source Entity Count
1
Preferred Name
Epifridelinol
Name En
Pubchem Id
13688748
Smiles Canonical
C1([H])([H])C([H])([H])[C@@]([H])([C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])C( [H])([H])C3([H])[H])[C@]34C([H])([H])[H])[C@@]4([H])C([H])([H])C5([H])[H])[C@@]5(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H]
Molecular Formula
C32H54O2
Molecular Weight
470.7820
Inchikey
NXKDUDYUASKXAY-CSVRJXMTSA-N
Inchi
InChI=1S/C32H54O2/c1-21-23(34-22(2)33)10-11-24-29(21,6)13-12-25-30(24,7)17-19-32(9)26-20-27(3,4)14-15-28(26,5)16-18-31(25,32)8/h21,23-26H,10-20H2,1-9H3/t21-,23-,24+,25-,26+,28+,29+,30-,31+,32-/m0/s1
Isomeric Smiles
C[C@H]1[C@H](CCC2[C@@]1(CCC3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C)OC(=O)C
Cas Id
Ob Score
31.1817
Mol Logp
8.8196
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
1
Drug Likeness
0.3580
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Epifriedelanol Acetate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3beta-acetoxyfriedelane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3beta-acetoxyfriedelane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Epifridelinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Epifridelinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Epifriedelanol Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Epifriedelanol acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Epifriedelanol acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Epifriedelanol acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Epifriedelanol acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Epifriedelinol acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Epifriedelinol acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Epifriedelinol acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Epifriedelinol acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
秋枫木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIU FENG MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
YU DIA GEN; QIU FENG MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Javan Bishopwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2259-07-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
2259-07-6
Role
alias
Source
HERB_v2
Preferred
No
Name
3beta-acetoxyfriedelane
Role
alias
Source
itcmdb_public
Preferred
No
Name
3beta-acetoxyfriedelane
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSVIZ
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS032948767
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032948767
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0090721
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0090721
Role
alias
Source
HERB_v2
Preferred
No
Name
Epiflriedelinol (5B-methyl-friedelanol) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Epiflriedelinol (5B-methyl-friedelanol) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epifriedelanol acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Epifriedelanol acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-122960
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-122960
Role
alias
Source
HERB_v2
Preferred
No
Name
NXKDUDYUASKXAY-TUFHHDROSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
NXKDUDYUASKXAY-TUFHHDROSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14817407
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL14817407
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3S,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3S,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(4R,4aS,6bR,8aR,12aR,14aS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate
Role
alias
Source
SymMap_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Epifriedelanol Acetate3beta-acetoxyfriedelaneEpifriedelinol acetate秋枫木QIU FENG MUYU DIA GEN; QIU FENG MUJavan Bishopwood2259-07-6AC1NSVIZAKOS032948767CS-0090721Epiflriedelinol (5B-methyl-friedelanol) acetateHY-122960NXKDUDYUASKXAY-TUFHHDROSA-NSCHEMBL14817407[(3S,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate[(4R,4aS,6bR,8aR,12aR,14aS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN008154HBIN025337HBIN025339HBIN025342
Npass
NPC26065NPC277890NPC53394
Tcmid
2579934061372956918
Tcmsp
MOL004096
Sym Map
SMIT00554
Pub Chem
1368874814615824727294491746811
Tcmbank
TCMBANKIN037526TCMBANKIN055864TCMBANKIN060314
Etcm Ingredient
Epifriedelanol acetateEpifriedelinol acetate
Itcmdb Generated
ITX-INGREDIENT-5F93587986ACITX-INGREDIENT-866897199C8BITX-INGREDIENT-ACB050A8DFCDITX-INGREDIENT-EC2465E79BF9

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C32H54O2/c1-21-23(34-22(2)33)10-11-24-29(21,6)13-12-25-30(24,7)17-19-32(9)26-20-27(3,4)14-15-28(26,5)16-18-31(25,32)8/h21,23-26H,10-20H2,1-9H3/t21-,23-,24+,25-,26+,28+,29+,30-,31+,32-/m0/s1InChI=1S/C32H54O2/c1-21-23(34-22(2)33)10-11-24-29(21,6)13-12-25-30(24,7)17-19-32(9)26-20-27(3,4)14-15-28(26,5)16-18-31(25,32)8/h21,23-26H,10-20H2,1-9H3/t21-,23-,24?,25?,26+,28+,29+,30-,31+,32-/m0/s1
Mol Wt
470.7820000000004
Smiles
C1([H])([H])C([H])([H])[C@@]([H])([C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])C( [H])([H])C3([H])[H])[C@]34C([H])([H])[H])[C@@]4([H])C([H])([H])C5([H])[H])[C@@]5(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H]CC1C(CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C)OC(=O)C
Mol Log P
8.819600000000005
Version
v1,v2
In Ch Ikey
NXKDUDYUASKXAY-CSVRJXMTSA-NNXKDUDYUASKXAY-TUFHHDROSA-N
Ob Score
31.18171531.1817151631.182
Suppress
0
Tcm Name
秋枫木
Tcm Name2
QIU FENG MUYU DIA GEN; QIU FENG MU
Mol2 Path
/TCM_database/2003_3d_all/2746.mol2/TCM_database/2007_3d_all/06919.mol2
Reference
6
Num Hdonors
0
Tcm Name En
Javan Bishopwood Javan Bishopwood
Drug Likeness
0.358
Num Hacceptors
2
Isomeric Smiles
C[C@H]1[C@H](CCC2[C@@]1(CCC3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C)OC(=O)CC[C@H]1[C@H](CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C)OC(=O)C
Molecule Weight
470.86
Canonical Smiles
CC1C(CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C)OC(=O)C
Herb Alias Names
Epifriedelanol acetate2259-07-6[(3S,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetateSCHEMBL14817407AKOS032948767HY-122960CS-0090721
Molecular Weight
470.410
Molecular Weight
1128.21
Molecule Formula
C32H54O2
Molecular Formula
C32H54O2
Molecular Formula
C32H54O2
Molecular Formula
C32H54O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.0620.501
Quantitative Estimate Of Drug Likeness（Qed）
0.358