ITCMDBv1
IngredientID 1161

(25s)-26-[(o-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranosyl)oxy]-22alpha-methoxyfurost-5-en-3beta-ylo-alpha-l-rhamnopyranosyl-(1→2)-o-[o-beta-d-glucopyranosyl-(1→4)-alpha-l-rhamnopyranos-yl-(1→3)]-beta-d-glucopyranoside

C64H106O32

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
1161
Core Entity Id
4484
Source Entity Count
1
Preferred Name
(25s)-26-[(o-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranosyl)oxy]-22alpha-methoxyfurost-5-en-3beta-ylo-alpha-l-rhamnopyranosyl-(1→2)-o-[o-beta-d-glucopyranosyl-(1→4)-alpha-l-rhamnopyranos-yl-(1→3)]-beta-d-glucopyranoside
Name En
Pubchem Id
10866184
Smiles Canonical
CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)C)OC8C(C(C(C(O8)CO)O)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)OC
Molecular Formula
C64H106O32
Molecular Weight
1387.5200
Inchikey
HZUMLQMTVMJGBY-FRNNSFHJSA-N
Inchi
InChI=1S/C64H106O32/c1-23(21-84-56-49(79)46(76)41(71)36(92-56)22-85-57-48(78)44(74)39(69)33(18-65)89-57)10-15-64(83-7)24(2)37-32(96-64)17-31-29-9-8-27-16-28(11-13-62(27,5)30(29)12-14-63(31,37)6)88-61-55(95-58-50(80)43(73)38(68)25(3)86-58)54(42(72)35(20-67)91-61)94-59-52(82)47(77)53(26(4)87-59)93-60-51(81)45(75)40(70)34(19-66)90-60/h8,23-26,28-61,65-82H,9-22H2,1-7H3/t23-,24-,25-,26-,28-,29+,30-,31-,32-,33+,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44-,45-,46-,47-,48+,49+,50+,51+,52+,53-,54-,55+,56+,57+,58-,59-,60-,61+,62-,63-,64+/m0/s1
Isomeric Smiles
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)OC
Cas Id
Ob Score
Mol Logp
-5.6772
Num H Donors
18
Num H Acceptors
32
Num Rotatable Bonds
21
Drug Likeness
0.0480
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(25S)-26-[(O--beta-D-Glucopyranosyl-(1->6)--beta-D-glucopyranosyl)oxy]-22-alpha-methoxyfurost-5-en-3-beta-yl O--alpha-L-rhamnopyranosyl-(1->2)-O-[O--beta-D-glucopyranosyl-(1->4)--alpha-L-rhamnopyranosyl-(1->3)]--beta-D-glu-copyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(25s)-26-[(o-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranosyl)oxy]-22alpha-methoxyfurost-5-en-3beta-ylo-alpha-l-rhamnopyranosyl-(1→2)-o-[o-beta-d-glucopyranosyl-(1→4)-alpha-l-rhamnopyranos-yl-(1→3)]-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(25s)-26-[(o-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranosyl)oxy]-22alpha-methoxyfurost-5-en-3beta-ylo-alpha-l-rhamnopyranosyl-(1→2)-o-[o-beta-d-glucopyranosyl-(1→4)-alpha-l-rhamnopyranos-yl-(1→3)]-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL505276
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL505276
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(25S)-26-[(O--beta-D-Glucopyranosyl-(1->6)--beta-D-glucopyranosyl)oxy]-22-alpha-methoxyfurost-5-en-3-beta-yl O--alpha-L-rhamnopyranosyl-(1->2)-O-[O--beta-D-glucopyranosyl-(1->4)--alpha-L-rhamnopyranosyl-(1->3)]--beta-D-glu-copyranosideCHEMBL505276

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004775
Npass
NPC111701
Tcmid
8649
Pub Chem
10866184
Etcm Ingredient
(25S)-26-[(O--beta-D-Glucopyranosyl-(1->6)--beta-D-glucopyranosyl)oxy]-22-alpha-methoxyfurost-5-en-3-beta-yl O--alpha-L-rhamnopyranosyl-(1->2)-O-[O--beta-D-glucopyranosyl-(1->4)--alpha-L-rhamnopyranosyl-(1->3)]--beta-D-glu-copyranoside
Itcmdb Generated
ITX-INGREDIENT-CB6204AF0123

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C64H106O32/c1-23(21-84-56-49(79)46(76)41(71)36(92-56)22-85-57-48(78)44(74)39(69)33(18-65)89-57)10-15-64(83-7)24(2)37-32(96-64)17-31-29-9-8-27-16-28(11-13-62(27,5)30(29)12-14-63(31,37)6)88-61-55(95-58-50(80)43(73)38(68)25(3)86-58)54(42(72)35(20-67)91-61)94-59-52(82)47(77)53(26(4)87-59)93-60-51(81)45(75)40(70)34(19-66)90-60/h8,23-26,28-61,65-82H,9-22H2,1-7H3/t23-,24-,25-,26-,28-,29+,30-,31-,32-,33+,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44-,45-,46-,47-,48+,49+,50+,51+,52+,53-,54-,55+,56+,57+,58-,59-,60-,61+,62-,63-,64+/m0/s1
Mol Wt
1387.520000000001
Mol Log P
-5.677200000000004
In Ch Ikey
HZUMLQMTVMJGBY-FRNNSFHJSA-N
Num Hdonors
18
Drug Likeness
0.048
Num Hacceptors
32
Isomeric Smiles
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)OC
Canonical Smiles
CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)C)OC8C(C(C(C(O8)CO)O)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)OC
Herb Alias Names
CHEMBL505276
Molecular Weight
1400.680
Molecular Formula
C65H108O32
Molecular Formula
C64H106O32
Num Rotatable Bonds
21
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.048