IngredientID 627
(23s,25r)-spirost-5-ene-3beta,23-diol 23-o-[o-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyrano-side]
C39H62O14
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
- 627
- Core Entity Id
- 3890
- Source Entity Count
- 1
- Preferred Name
- (23s,25r)-spirost-5-ene-3beta,23-diol 23-o-[o-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyrano-side]
- Name En
- Pubchem Id
- 100982641
- Smiles Canonical
- CC1CC(C2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
- Molecular Formula
- C39H62O14
- Molecular Weight
- 754.9110
- Inchikey
- JYTYNJVUYVTCNM-FFUOIZFWSA-N
- Inchi
- InChI=1S/C39H62O14/c1-17-11-27(52-36-34(47)32(45)30(43)26(51-36)16-48-35-33(46)31(44)29(42)25(14-40)50-35)39(49-15-17)18(2)28-24(53-39)13-23-21-6-5-19-12-20(41)7-9-37(19,3)22(21)8-10-38(23,28)4/h5,17-18,20-36,40-47H,6-16H2,1-4H3/t17-,18+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29-,30-,31+,32+,33-,34-,35-,36+,37+,38+,39+/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@@H]([C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.3331
- Num H Donors
- 8
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(23s,25r)-spirost-5-ene-3beta,23-diol 23-o-[o-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyrano-side]
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(23s,25r)-spirost-5-ene-3beta,23-diol 23-o-[o-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyrano-side]
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004167
Npass
NPC224999
Tcmid
20203
Pub Chem
100982641
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C39H62O14/c1-17-11-27(52-36-34(47)32(45)30(43)26(51-36)16-48-35-33(46)31(44)29(42)25(14-40)50-35)39(49-15-17)18(2)28-24(53-39)13-23-21-6-5-19-12-20(41)7-9-37(19,3)22(21)8-10-38(23,28)4/h5,17-18,20-36,40-47H,6-16H2,1-4H3/t17-,18+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29-,30-,31+,32+,33-,34-,35-,36+,37+,38+,39+/m1/s1
Mol Wt
754.9110000000007
Mol Log P
0.3331000000000031
In Ch Ikey
JYTYNJVUYVTCNM-FFUOIZFWSA-N
Num Hdonors
8
Drug Likeness
0.172
Num Hacceptors
14
Isomeric Smiles
C[C@@H]1C[C@@H]([C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O
Canonical Smiles
CC1CC(C2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
Molecular Formula
C39H62O14
Num Rotatable Bonds
6