ITCMDBv1
IngredientID 1384

28-acetoxy-15alpha-hydroxymansumbinone

C24H36O4

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Relationship Network

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Herb: 2Ingredient: 1Target: 9Links: 11
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
1384
Core Entity Id
4731
Source Entity Count
1
Preferred Name
28-acetoxy-15alpha-hydroxymansumbinone
Name En
Pubchem Id
636531
Smiles Canonical
CC(=O)OCC1(C2CCC3(C(C2(CCC1=O)C)CCC4C3(C(C=C4)O)C)C)C
Molecular Formula
C24H36O4
Molecular Weight
388.5480
Inchikey
DLHMIGHUNOKCMU-XRMRWFDOSA-N
Inchi
InChI=1S/C24H36O4/c1-15(25)28-14-22(3)17-10-13-23(4)18(21(17,2)12-11-19(22)26)8-6-16-7-9-20(27)24(16,23)5/h7,9,16-18,20,27H,6,8,10-14H2,1-5H3/t16-,17-,18-,20+,21+,22+,23-,24+/m1/s1
Isomeric Smiles
CC(=O)OC[C@]1([C@@H]2CC[C@@]3([C@@H]([C@]2(CCC1=O)C)CC[C@H]4[C@]3([C@H](C=C4)O)C)C)C
Cas Id
Ob Score
41.8540
Mol Logp
4.3045
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
2
Drug Likeness
0.5660
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(1R*,3S*,4R*,6S*)-9-(Acetoxy)-4-acetoxy-1-[(2Z)-2-methylbut-2-enoyloxy]bisabol-10(11)-ene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1R*,3S*,4R*,6S*)-9-(Acetoxy)-4-acetoxy-1-[(2Z)-2-methylbut-2-enoyloxy]bisabol-10(11)-ene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1r*,3s*,4r*,6s*)-9-(acetoxy)-4-acetoxy-1-[(2z)-2-methylbut-2-enoyloxy]bisabol-10(11)-ene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1r*,3s*,4r*,6s*)-9-(acetoxy)-4-acetoxy-1-[(2z)-2-methylbut-2-enoyloxy]bisabol-10(11)-ene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
28-acetoxy-15alpha-hydroxymansumbinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
28-acetoxy-15alpha-hydroxymansumbinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
高山火绒草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAO SHAN HUO RONG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Alpine Edelweiss
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
28-Acetoxy-15alpha-hydroxymansumbinone
Role
alias
Source
HERB_v2
Preferred
No
Name
28-Acetoxy-15alpha-hydroxymansumbinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetic acid 15-hydroxy-4,8,10,14-tetramethyl-3-oxo-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ylmethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetic acid 15-hydroxy-4,8,10,14-tetramethyl-3-oxo-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ylmethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228982
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228982
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C24H36O4/c1-15(25)28-14-22(3)17-10-13-23(4)18(21(17,2)12-11-19(22)26)8-6-16-7-9-20(27)24(16,23)5/h7,9,16-18,20,27H,6,8,10-14H2,1-5H3/t16-,17-,18-,20+,21+,22+,23-,24+/m1/s
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C24H36O4/c1-15(25)28-14-22(3)17-10-13-23(4)18(21(17,2)12-11-19(22)26)8-6-16-7-9-20(27)24(16,23)5/h7,9,16-18,20,27H,6,8,10-14H2,1-5H3/t16-,17-,18-,20+,21+,22+,23-,24+/m1/s
Role
alias
Source
HERB_v2
Preferred
No
Name
[(4R,5R,8R,9R,10R,13R,14R,15S)-15-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-4-yl]methyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(4R,5R,8R,9R,10R,13R,14R,15S)-15-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-4-yl]methyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(4alpha,5alpha,15alpha)-15-hydroxy-4,8,10,14-tetramethyl-3-oxogon-16-en-4-yl]methyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(4alpha,5alpha,15alpha)-15-hydroxy-4,8,10,14-tetramethyl-3-oxogon-16-en-4-yl]methyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
gon-16-en-3-one, 4-[(acetyloxy)methyl]-15-hydroxy-4,8,10,14-tetramethyl-, (4alpha,5alpha,15alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
gon-16-en-3-one, 4-[(acetyloxy)methyl]-15-hydroxy-4,8,10,14-tetramethyl-, (4alpha,5alpha,15alpha)-
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1R*,3S*,4R*,6S*)-9-(Acetoxy)-4-acetoxy-1-[(2Z)-2-methylbut-2-enoyloxy]bisabol-10(11)-ene高山火绒草GAO SHAN HUO RONG CAOAlpine EdelweissAcetic acid 15-hydroxy-4,8,10,14-tetramethyl-3-oxo-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ylmethyl esterCHEBI:228982InChI=1/C24H36O4/c1-15(25)28-14-22(3)17-10-13-23(4)18(21(17,2)12-11-19(22)26)8-6-16-7-9-20(27)24(16,23)5/h7,9,16-18,20,27H,6,8,10-14H2,1-5H3/t16-,17-,18-,20+,21+,22+,23-,24+/m1/s[(4R,5R,8R,9R,10R,13R,14R,15S)-15-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-4-yl]methyl acetate[(4alpha,5alpha,15alpha)-15-hydroxy-4,8,10,14-tetramethyl-3-oxogon-16-en-4-yl]methyl acetategon-16-en-3-one, 4-[(acetyloxy)methyl]-15-hydroxy-4,8,10,14-tetramethyl-, (4alpha,5alpha,15alpha)-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN003106HBIN005044
Tcmid
119230
Tcmsp
MOL001063
Sym Map
SMIT03541
Pub Chem
636531
Tcmbank
TCMBANKIN036639
Etcm Ingredient
(1R*,3S*,4R*,6S*)-9-(Acetoxy)-4-acetoxy-1-[(2Z)-2-methylbut-2-enoyloxy]bisabol-10(11)-ene
Itcmdb Generated
ITX-INGREDIENT-346A0AA2CA4AITX-INGREDIENT-3627C331C478

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C24H36O4/c1-15(25)28-14-22(3)17-10-13-23(4)18(21(17,2)12-11-19(22)26)8-6-16-7-9-20(27)24(16,23)5/h7,9,16-18,20,27H,6,8,10-14H2,1-5H3/t16-,17-,18-,20+,21+,22+,23-,24+/m1/s1
Mol Wt
388.5480000000001
Mol Log P
4.304500000000004
In Ch Ikey
DLHMIGHUNOKCMU-XRMRWFDOSA-N
Ob Score
41.854
Tcm Name
高山火绒草
Tcm Name2
GAO SHAN HUO RONG CAO
Mol2 Path
/TCM_database/2007_3d_all/00119.mol2
Reference
4985, 5037
Num Hdonors
1
Tcm Name En
Alpine Edelweiss
Drug Likeness
0.566
Num Hacceptors
4
Isomeric Smiles
CC(=O)OC[C@]1([C@@H]2CC[C@@]3([C@@H]([C@]2(CCC1=O)C)CC[C@H]4[C@]3([C@H](C=C4)O)C)C)C
Canonical Smiles
CC(=O)OCC1(C2CCC3(C(C2(CCC1=O)C)CCC4C3(C(C=C4)O)C)C)C
Herb Alias Names
28-Acetoxy-15alpha-hydroxymansumbinoneCHEBI:228982[(4alpha,5alpha,15alpha)-15-hydroxy-4,8,10,14-tetramethyl-3-oxogon-16-en-4-yl]methyl acetate[(4R,5R,8R,9R,10R,13R,14R,15S)-15-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-4-yl]methyl acetateAcetic acid 15-hydroxy-4,8,10,14-tetramethyl-3-oxo-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ylmethyl estergon-16-en-3-one, 4-[(acetyloxy)methyl]-15-hydroxy-4,8,10,14-tetramethyl-, (4alpha,5alpha,15alpha)-InChI=1/C24H36O4/c1-15(25)28-14-22(3)17-10-13-23(4)18(21(17,2)12-11-19(22)26)8-6-16-7-9-20(27)24(16,23)5/h7,9,16-18,20,27H,6,8,10-14H2,1-5H3/t16-,17-,18-,20+,21+,22+,23-,24+/m1/s
Molecular Weight
422.270
Molecular Formula
C24H38O6
Molecular Formula
C24H36O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.014
Quantitative Estimate Of Drug Likeness（Qed）
0.243