ITCMDBv1
IngredientID 28741

Osladin

C45H74O17

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Herb: 9Ingredient: 1Links: 9
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
28741
Core Entity Id
35132
Source Entity Count
1
Preferred Name
Osladin
Name En
Pubchem Id
118701246
Smiles Canonical
CC1CCC(OC1OC2C(C(C(C(O2)C)O)O)O)C(C)C3CCC4C3(CCC5C4CC(=O)C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C
Molecular Formula
C45H74O17
Molecular Weight
887.0700
Inchikey
QZOALWMSYRBZSA-XSAMIUIESA-N
Inchi
InChI=1S/C45H74O17/c1-18-7-10-29(59-40(18)62-42-38(55)35(52)32(49)21(4)57-42)19(2)24-8-9-25-23-16-28(47)27-15-22(11-13-45(27,6)26(23)12-14-44(24,25)5)58-43-39(36(53)33(50)30(17-46)60-43)61-41-37(54)34(51)31(48)20(3)56-41/h18-27,29-43,46,48-55H,7-17H2,1-6H3/t18-,19+,20+,21+,22+,23+,24?,25+,26+,27-,29?,30-,31+,32+,33-,34-,35-,36+,37-,38-,39-,40-,41+,42+,43-,44-,45-/m1/s1
Isomeric Smiles
C[C@@H]1CCC(O[C@@H]1O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)[C@@H](C)C3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C
Cas Id
Ob Score
Mol Logp
0.4826
Num H Donors
9
Num H Acceptors
17
Num Rotatable Bonds
9
Drug Likeness
0.1430
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Osladin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Osladin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Osladin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Osladin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
osladin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,5S,8S,9S,10R,13S,14S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(1S)-1-[(5R,6R)-5-methyl-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]ethyl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,5S,8S,9S,10R,13S,14S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(1S)-1-[(5R,6R)-5-methyl-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]ethyl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08905
Role
alias
Source
HERB_v2
Preferred
No
Name
C08905
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7800
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7800
Role
alias
Source
HERB_v2
Preferred
No
Name
Q418300
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q418300
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3S,5S,8S,9S,10R,13S,14S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(1S)-1-[(5R,6R)-5-methyl-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]ethyl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-oneC08905CHEBI:7800Q418300

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN038372
Tcmid
16240
Sym Map
SMIT17017
Pub Chem
118701246441890
Tcmbank
TCMBANKIN002765
Etcm Ingredient
Osladin
Itcmdb Generated
ITX-INGREDIENT-70E495C00E79

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C45H74O17/c1-18-7-10-29(59-40(18)62-42-38(55)35(52)32(49)21(4)57-42)19(2)24-8-9-25-23-16-28(47)27-15-22(11-13-45(27,6)26(23)12-14-44(24,25)5)58-43-39(36(53)33(50)30(17-46)60-43)61-41-37(54)34(51)31(48)20(3)56-41/h18-27,29-43,46,48-55H,7-17H2,1-6H3/t18-,19+,20+,21+,22+,23+,24?,25+,26+,27-,29?,30-,31+,32+,33-,34-,35-,36+,37-,38-,39-,40-,41+,42+,43-,44-,45-/m1/s1
Mol Wt
887.0700000000007
Smiles
CC1CCC(OC1OC2C(C(C(C(O2)C)O)O)O)C(C)C3CCC4C3(CCC5C4CC(=O)C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C
Mol Log P
0.4826000000000067
Version
v1,v2
In Ch Ikey
QZOALWMSYRBZSA-XSAMIUIESA-N
Suppress
0
Num Hdonors
9
Drug Likeness
0.143
Num Hacceptors
17
Isomeric Smiles
C[C@@H]1CCC(O[C@@H]1O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)[C@@H](C)C3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C
Canonical Smiles
CC1CCC(OC1OC2C(C(C(C(O2)C)O)O)O)C(C)C3CCC4C3(CCC5C4CC(=O)C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C
Herb Alias Names
(3S,5S,8S,9S,10R,13S,14S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(1S)-1-[(5R,6R)-5-methyl-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]ethyl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-oneC08905CHEBI:7800Q418300
Molecular Weight
886.490
Molecular Weight
887.1 g/mol
Molecular Formula
C45H74O17
Molecular Formula
C45H74O17
Molecular Formula
C45H74O17
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.121
Quantitative Estimate Of Drug Likeness（Qed）
0.143