IngredientID 1165
25(s)-5beta-1beta,3beta-diol 1-o-beta-d-xylopyranosyl-(1→2)-alpha-l-rhamnopyranoside
C38H62O13
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
- 1165
- Core Entity Id
- 4489
- Source Entity Count
- 1
- Preferred Name
- 25(s)-5beta-1beta,3beta-diol 1-o-beta-d-xylopyranosyl-(1→2)-alpha-l-rhamnopyranoside
- Name En
- Pubchem Id
- 50993404
- Smiles Canonical
- CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CCC6C5(C(CC(C6)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)O)C)OC1
- Molecular Formula
- C38H62O13
- Molecular Weight
- 726.9010
- Inchikey
- WWVAYSFMVHHPMF-RDPNBVLBSA-N
- Inchi
- InChI=1S/C38H62O13/c1-17-8-11-37(47-15-17)19(3)38(45)27(51-37)14-24-22-7-6-20-12-21(39)13-26(36(20,5)23(22)9-10-35(24,38)4)49-34-32(29(42)25(40)16-46-34)50-33-31(44)30(43)28(41)18(2)48-33/h17-34,39-45H,6-16H2,1-5H3/t17-,18-,19+,20+,21+,22+,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34-,35-,36-,37+,38+/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5([C@@H](C[C@@H](C6)O)O[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)C)O)O)O)C)C)O)C)OC1
- Cas Id
- Ob Score
- Mol Logp
- 1.1946
- Num H Donors
- 7
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
25(s)-5beta-1beta,3beta-diol 1-o-beta-d-xylopyranosyl-(1→2)-alpha-l-rhamnopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
25(s)-5beta-1beta,3beta-diol 1-o-beta-d-xylopyranosyl-(1→2)-alpha-l-rhamnopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004782
Tcmid
41978
Pub Chem
50993404
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C38H62O13/c1-17-8-11-37(47-15-17)19(3)38(45)27(51-37)14-24-22-7-6-20-12-21(39)13-26(36(20,5)23(22)9-10-35(24,38)4)49-34-32(29(42)25(40)16-46-34)50-33-31(44)30(43)28(41)18(2)48-33/h17-34,39-45H,6-16H2,1-5H3/t17-,18-,19+,20+,21+,22+,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34-,35-,36-,37+,38+/m0/s1
Mol Wt
726.9010000000003
Mol Log P
1.194600000000003
In Ch Ikey
WWVAYSFMVHHPMF-RDPNBVLBSA-N
Num Hdonors
7
Drug Likeness
0.219
Num Hacceptors
13
Isomeric Smiles
C[C@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5([C@@H](C[C@@H](C6)O)O[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)C)O)O)O)C)C)O)C)OC1
Canonical Smiles
CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CCC6C5(C(CC(C6)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)O)C)OC1
Molecular Formula
C38H62O13
Num Rotatable Bonds
4