Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33537
- Core Entity Id
- 40470
- Source Entity Count
- 1
- Preferred Name
- Solanigroside d
- Name En
- Pubchem Id
- 16083121
- Smiles Canonical
- CC1CC(C2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(CO2)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)C)OC1=O)O
- Molecular Formula
- C55H88O27
- Molecular Weight
- 1181.2820
- Inchikey
- JEHDEIWQIITMKD-AWIKYMJCSA-N
- Inchi
- InChI=1S/C55H88O27/c1-19-12-32(60)55(82-47(19)70)20(2)33-29(81-55)14-26-24-7-6-22-13-23(8-10-53(22,4)25(24)9-11-54(26,33)5)74-51-45(79-50-41(68)38(65)34(61)21(3)73-50)42(69)43(31(16-57)76-51)77-52-46(80-49-40(67)36(63)28(59)18-72-49)44(37(64)30(15-56)75-52)78-48-39(66)35(62)27(58)17-71-48/h19-46,48-52,56-69H,6-18H2,1-5H3/t19-,20+,21+,22+,23+,24-,25+,26+,27-,28+,29+,30-,31-,32+,33+,34+,35+,36+,37-,38-,39-,40-,41-,42+,43+,44+,45-,46-,48+,49+,50+,51-,52+,53+,54+,55-/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[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)C)C)C)OC1=O)O
- Cas Id
- Ob Score
- Mol Logp
- -4.2820
- Num H Donors
- 14
- Num H Acceptors
- 27
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.0650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Solanigroside D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Solanigroside d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Solanigroside d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
905914-28-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
905914-28-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL506199
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL506199
Role
alias
Source
HERB_v2
Preferred
No
Name
(25R)-3β-[(O-α-L-Arabinopyranosyl-(1→3)-β-D-glucopyranosyl-(1→2)-O-[β-D-xylopyranosyl-(1→3)]-O-β-D-glucopyranosyl-(1→4)-β-D-galactopyranosyl)oxy]-5α-spirostan-12-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
晚香玉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WAN XIANG YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tuberose
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
905914-28-5CHEMBL506199(25R)-3β-[(O-α-L-Arabinopyranosyl-(1→3)-β-D-glucopyranosyl-(1→2)-O-[β-D-xylopyranosyl-(1→3)]-O-β-D-glucopyranosyl-(1→4)-β-D-galactopyranosyl)oxy]-5α-spirostan-12-one晚香玉WAN XIANG YUTuberose
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044282HBIN004734
Npass
NPC139665
Tcmid
157137247
Sym Map
SMIT26844
Pub Chem
16083121
Tcmbank
TCMBANKIN023829TCMBANKIN060400
Itcmdb Generated
ITX-INGREDIENT-9054BCBB07AAITX-INGREDIENT-784B7F47365A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C55H88O27/c1-19-12-32(60)55(82-47(19)70)20(2)33-29(81-55)14-26-24-7-6-22-13-23(8-10-53(22,4)25(24)9-11-54(26,33)5)74-51-45(79-50-41(68)38(65)34(61)21(3)73-50)42(69)43(31(16-57)76-51)77-52-46(80-49-40(67)36(63)28(59)18-72-49)44(37(64)30(15-56)75-52)78-48-39(66)35(62)27(58)17-71-48/h19-46,48-52,56-69H,6-18H2,1-5H3/t19-,20+,21+,22+,23+,24-,25+,26+,27-,28+,29+,30-,31-,32+,33+,34+,35+,36+,37-,38-,39-,40-,41-,42+,43+,44+,45-,46-,48+,49+,50+,51-,52+,53+,54+,55-/m1/s1
Mol Wt
1181.282000000001
Smiles
CC1CC(C2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(CO2)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)C)OC1=O)O
Mol Log P
-4.281999999999988
Version
v2
In Ch Ikey
JEHDEIWQIITMKD-AWIKYMJCSA-N
Suppress
0
Tcm Name
晚香玉
Tcm Name2
WAN XIANG YU
Mol2 Path
/TCM_database/2007_3d_all/01571.mol2
Reference
4651
Num Hdonors
14
Tcm Name En
Tuberose
Drug Likeness
0.065
Num Hacceptors
27
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[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)C)C)C)OC1=O)O
Canonical Smiles
CC1CC(C2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(CO2)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)C)OC1=O)O
Herb Alias Names
CHEMBL506199905914-28-5
Molecular Formula
C55H88O27
Molecular Formula
C55H88O27
Num Rotatable Bonds
12