Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Reference: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25512
- Core Entity Id
- 31551
- Source Entity Count
- 1
- Preferred Name
- Malayoside
- Name En
- Pubchem Id
- 12312709
- Smiles Canonical
- CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C=O)O)O)O
- Molecular Formula
- C29H42O9
- Molecular Weight
- 534.6460
- Inchikey
- QITDIWRKOXBKAM-XUAZSLIYSA-N
- Inchi
- InChI=1S/C29H42O9/c1-15-23(32)24(33)25(34)26(37-15)38-18-5-9-28(14-30)17(12-18)3-4-21-20(28)6-8-27(2)19(7-10-29(21,27)35)16-11-22(31)36-13-16/h11,14-15,17-21,23-26,32-35H,3-10,12-13H2,1-2H3/t15-,17+,18-,19+,20-,21+,23-,24+,25+,26-,27+,28+,29-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C=O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.6351
- Num H Donors
- 4
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Malayoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Malayoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Malayoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
malayoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-beta-Card-20(22)-enolide, 14-hydroxy-19-oxo-3-beta-(alpha-L-rhamnopyranosyloxy)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-beta-Card-20(22)-enolide, 14-hydroxy-19-oxo-3-beta-(alpha-L-rhamnopyranosyloxy)-
Role
alias
Source
HERB_v2
Preferred
No
Name
5-beta-Card-20(22)-enolide, 3-beta-((6-deoxy-alpha-L-mannopyranosyl)oxy)-14-hydroxy-19-oxo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-beta-Card-20(22)-enolide, 3-beta-((6-deoxy-alpha-L-mannopyranosyl)oxy)-14-hydroxy-19-oxo-
Role
alias
Source
HERB_v2
Preferred
No
Name
6869-57-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
6869-57-4
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5-beta-Card-20(22)-enolide, 14-hydroxy-19-oxo-3-beta-(alpha-L-rhamnopyranosyloxy)-5-beta-Card-20(22)-enolide, 3-beta-((6-deoxy-alpha-L-mannopyranosyl)oxy)-14-hydroxy-19-oxo-6869-57-4
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034307
Npass
NPC469750
Tcmid
13411
Pub Chem
1231270949799516
Tcmbank
TCMBANKIN023957
Etcm Ingredient
Malayoside
Itcmdb Generated
ITX-INGREDIENT-52031407F3E7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H42O9/c1-15-23(32)24(33)25(34)26(37-15)38-18-5-9-28(14-30)17(12-18)3-4-21-20(28)6-8-27(2)19(7-10-29(21,27)35)16-11-22(31)36-13-16/h11,14-15,17-21,23-26,32-35H,3-10,12-13H2,1-2H3/t15-,17+,18-,19+,20-,21+,23-,24+,25+,26-,27+,28+,29-/m0/s1
Mol Wt
534.6460000000004
Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C=O)O)O)O
Mol Log P
1.635100000000001
In Ch Ikey
QITDIWRKOXBKAM-XUAZSLIYSA-N
Num Hdonors
4
Drug Likeness
0.24
Num Hacceptors
9
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C=O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C=O)O)O)O
Herb Alias Names
6869-57-45-beta-Card-20(22)-enolide, 14-hydroxy-19-oxo-3-beta-(alpha-L-rhamnopyranosyloxy)-5-beta-Card-20(22)-enolide, 3-beta-((6-deoxy-alpha-L-mannopyranosyl)oxy)-14-hydroxy-19-oxo-
Molecular Weight
534.280
Molecular Weight
534.6 g/mol
Molecular Formula
C29H42O9
Molecular Formula
C29H42O9
Molecular Formula
C29H42O9
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.890
Quantitative Estimate Of Drug Likeness（Qed）
0.290