ITCMDBv1
IngredientID 612

(23s)-17alpha,23-epoxy-28,29-dihydroxy-3beta-[(o-alpha-l-rhamnopyranosyl-(1→2)-o-beta-d-glucopyra-nosyl-(1→2)-alpha-l-arabinopyranosyl-(1→6)-beta-d-glucopyranosyl)oxy]-27-norlanost-8-en-24-one

C52H84O23

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
612
Core Entity Id
3874
Source Entity Count
1
Preferred Name
(23s)-17alpha,23-epoxy-28,29-dihydroxy-3beta-[(o-alpha-l-rhamnopyranosyl-(1→2)-o-beta-d-glucopyra-nosyl-(1→2)-alpha-l-arabinopyranosyl-(1→6)-beta-d-glucopyranosyl)oxy]-27-norlanost-8-en-24-one
Name En
Pubchem Id
101215403
Smiles Canonical
CCC(=O)C1CC(C2(O1)CCC3(C2(CCC4=C3CCC5C4(CCC(C5(CO)CO)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O)O)O)O)C)C)C)C
Molecular Formula
C52H84O23
Molecular Weight
1077.2210
Inchikey
CLNMSZZSRDHOTQ-JUFMSMLVSA-N
Inchi
InChI=1S/C52H84O23/c1-7-26(56)28-16-22(2)52(75-28)15-14-49(5)25-8-9-31-48(4,24(25)10-13-50(49,52)6)12-11-32(51(31,20-54)21-55)72-45-41(66)38(63)36(61)30(71-45)19-68-46-42(34(59)27(57)18-67-46)74-47-43(39(64)35(60)29(17-53)70-47)73-44-40(65)37(62)33(58)23(3)69-44/h22-23,27-47,53-55,57-66H,7-21H2,1-6H3/t22-,23+,27+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48-,49+,50+,52+/m1/s1
Isomeric Smiles
CCC(=O)[C@@H]1C[C@H]([C@@]2(O1)CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H](C5(CO)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)C)C)C)C
Cas Id
Ob Score
Mol Logp
-2.4684
Num H Donors
13
Num H Acceptors
23
Num Rotatable Bonds
14
Drug Likeness
0.0800
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(23S)-17-alpha,23-Epoxy-28,29-dihydroxy-3-beta-[(O--alpha-L-rhamnopyranos-yl-(1->2)-O--beta-D-glucopyranosyl-(1->2)--alpha-L-arabinopyranosyl-(1->6)--beta-D-glucopyranosyl)oxy]-27-norlanost-8-en-24-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(23s)-17alpha,23-epoxy-28,29-dihydroxy-3beta-[(o-alpha-l-rhamnopyranosyl-(1→2)-o-beta-d-glucopyra-nosyl-(1→2)-alpha-l-arabinopyranosyl-(1→6)-beta-d-glucopyranosyl)oxy]-27-norlanost-8-en-24-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(23s)-17alpha,23-epoxy-28,29-dihydroxy-3beta-[(o-alpha-l-rhamnopyranosyl-(1→2)-o-beta-d-glucopyra-nosyl-(1→2)-alpha-l-arabinopyranosyl-(1→6)-beta-d-glucopyranosyl)oxy]-27-norlanost-8-en-24-one
Role
preferred
Source
itcmdb_public
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

(23S)-17-alpha,23-Epoxy-28,29-dihydroxy-3-beta-[(O--alpha-L-rhamnopyranos-yl-(1->2)-O--beta-D-glucopyranosyl-(1->2)--alpha-L-arabinopyranosyl-(1->6)--beta-D-glucopyranosyl)oxy]-27-norlanost-8-en-24-one

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004156
Npass
NPC228171
Tcmid
7082
Pub Chem
101215403
Etcm Ingredient
(23S)-17-alpha,23-Epoxy-28,29-dihydroxy-3-beta-[(O--alpha-L-rhamnopyranos-yl-(1->2)-O--beta-D-glucopyranosyl-(1->2)--alpha-L-arabinopyranosyl-(1->6)--beta-D-glucopyranosyl)oxy]-27-norlanost-8-en-24-one
Itcmdb Generated
ITX-INGREDIENT-D7A22B4E9E66

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C52H84O23/c1-7-26(56)28-16-22(2)52(75-28)15-14-49(5)25-8-9-31-48(4,24(25)10-13-50(49,52)6)12-11-32(51(31,20-54)21-55)72-45-41(66)38(63)36(61)30(71-45)19-68-46-42(34(59)27(57)18-67-46)74-47-43(39(64)35(60)29(17-53)70-47)73-44-40(65)37(62)33(58)23(3)69-44/h22-23,27-47,53-55,57-66H,7-21H2,1-6H3/t22-,23+,27+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48-,49+,50+,52+/m1/s1
Mol Wt
1077.221
Mol Log P
-2.468399999999982
In Ch Ikey
CLNMSZZSRDHOTQ-JUFMSMLVSA-N
Num Hdonors
13
Drug Likeness
0.08
Num Hacceptors
23
Isomeric Smiles
CCC(=O)[C@@H]1C[C@H]([C@@]2(O1)CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H](C5(CO)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)C)C)C)C
Canonical Smiles
CCC(=O)C1CC(C2(O1)CCC3(C2(CCC4=C3CCC5C4(CCC(C5(CO)CO)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O)O)O)O)C)C)C)C
Molecular Weight
1076.540
Molecular Formula
C52H84O23
Molecular Formula
C52H84O23
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.946
Quantitative Estimate Of Drug Likeness（Qed）
0.080