IngredientID 27465
Neotigogenin-3-o-alpha-l-rhamnopyranosyl(1→6)-beta-d-glucopyranoside
C39H64O12
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
- 27465
- Core Entity Id
- 33714
- Source Entity Count
- 1
- Preferred Name
- Neotigogenin-3-o-alpha-l-rhamnopyranosyl(1→6)-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 101630435
- Smiles Canonical
- CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)O)O)O)O)O)C)C)C)OC1
- Molecular Formula
- C39H64O12
- Molecular Weight
- 724.9290
- Inchikey
- HXATWZQZOVMWCQ-DZJJZILISA-N
- Inchi
- InChI=1S/C39H64O12/c1-18-8-13-39(47-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)49-36-34(45)32(43)30(41)27(50-36)17-46-35-33(44)31(42)29(40)20(3)48-35/h18-36,40-45H,6-17H2,1-5H3/t18?,19-,20-,21-,22-,23+,24-,25-,26-,27+,28-,29-,30+,31+,32-,33+,34+,35+,36+,37-,38-,39+/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[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O)O)C)C)O[C@]18CCC(CO8)C
- Cas Id
- Ob Score
- Mol Logp
- 2.4698
- Num H Donors
- 6
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Neotigogenin-3-o-alpha-l-rhamnopyranosyl(1→6)-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neotigogenin-3-o-alpha-l-rhamnopyranosyl(1→6)-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036750
Tcmid
15457
Pub Chem
101630435
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C39H64O12/c1-18-8-13-39(47-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)49-36-34(45)32(43)30(41)27(50-36)17-46-35-33(44)31(42)29(40)20(3)48-35/h18-36,40-45H,6-17H2,1-5H3/t18?,19-,20-,21-,22-,23+,24-,25-,26-,27+,28-,29-,30+,31+,32-,33+,34+,35+,36+,37-,38-,39+/m0/s1
Mol Wt
724.9290000000002
Mol Log P
2.469800000000002
In Ch Ikey
HXATWZQZOVMWCQ-DZJJZILISA-N
Num Hdonors
6
Drug Likeness
0.229
Num Hacceptors
12
Isomeric Smiles
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O)O)C)C)O[C@]18CCC(CO8)C
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)O)O)O)O)O)C)C)C)OC1
Molecular Formula
C39H64O12
Num Rotatable Bonds
5