Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17543
- Core Entity Id
- 22670
- Source Entity Count
- 1
- Preferred Name
- Dongnoside b
- Name En
- Pubchem Id
- 192451
- Smiles Canonical
- CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)OC2C(C(C(C(O2)C)O)O)O)O)O)O)O)C)C)C)OC1
- Molecular Formula
- C57H94O27
- Molecular Weight
- 1211.3520
- Inchikey
- OFWRPYLODPDMMJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C57H94O27/c1-21-8-13-57(73-20-21)22(2)34-29(84-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)75-51-44(71)40(67)47(33(19-61)78-51)81-54-49(48(37(64)31(17-59)77-54)82-52-43(70)39(66)36(63)30(16-58)76-52)83-53-45(72)41(68)46(32(18-60)79-53)80-50-42(69)38(65)35(62)23(3)74-50/h21-54,58-72H,6-20H2,1-5H3
- Isomeric Smiles
- CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)OC2C(C(C(C(O2)C)O)O)O)O)O)O)O)C)C)C)OC1
- Cas Id
- Ob Score
- Mol Logp
- -4.0576
- Num H Donors
- 15
- Num H Acceptors
- 27
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.0740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dongnoside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dongnoside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dongnoside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dongnoside b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
149664-93-7
Role
alias
Source
HERB_v2
Preferred
No
Name
149664-93-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[6-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[6-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tigogenin 3-O-alpha-L-rhamnopyranosyl-(1-4)-beta-D-glucopyranosyl-(1-2)-(beta-D-glucopyranosyl-(1-3))-beta-D-glucopyranosyl-(1-4)-beta-D-galactopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Tigogenin 3-O-alpha-L-rhamnopyranosyl-(1-4)-beta-D-glucopyranosyl-(1-2)-(beta-D-glucopyranosyl-(1-3))-beta-D-glucopyranosyl-(1-4)-beta-D-galactopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
149664-93-72-[6-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triolTigogenin 3-O-alpha-L-rhamnopyranosyl-(1-4)-beta-D-glucopyranosyl-(1-2)-(beta-D-glucopyranosyl-(1-3))-beta-D-glucopyranosyl-(1-4)-beta-D-galactopyranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024415
Tcmid
6553
Pub Chem
192451
Tcmbank
TCMBANKIN045820
Etcm Ingredient
Dongnoside B
Itcmdb Generated
ITX-INGREDIENT-8CDC676B2C4E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C57H94O27/c1-21-8-13-57(73-20-21)22(2)34-29(84-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)75-51-44(71)40(67)47(33(19-61)78-51)81-54-49(48(37(64)31(17-59)77-54)82-52-43(70)39(66)36(63)30(16-58)76-52)83-53-45(72)41(68)46(32(18-60)79-53)80-50-42(69)38(65)35(62)23(3)74-50/h21-54,58-72H,6-20H2,1-5H3
Mol Wt
1211.352000000001
Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)OC2C(C(C(C(O2)C)O)O)O)O)O)O)O)C)C)C)OC1
Mol Log P
-4.057599999999992
In Ch Ikey
OFWRPYLODPDMMJ-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/06554.mol2
Reference
2503
Num Hdonors
15
Drug Likeness
0.074
Num Hacceptors
27
Isomeric Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)OC2C(C(C(C(O2)C)O)O)O)O)O)O)O)C)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)OC2C(C(C(C(O2)C)O)O)O)O)O)O)O)C)C)C)OC1
Herb Alias Names
149664-93-7Tigogenin 3-O-alpha-L-rhamnopyranosyl-(1-4)-beta-D-glucopyranosyl-(1-2)-(beta-D-glucopyranosyl-(1-3))-beta-D-glucopyranosyl-(1-4)-beta-D-galactopyranoside2-[6-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Molecular Weight
1210.600
Molecular Weight
1211.3 g/mol
Molecular Formula
C57H94O27
Molecular Formula
C57H94O27
Molecular Formula
C57H94O27
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.074