Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25607
- Core Entity Id
- 31657
- Source Entity Count
- 1
- Preferred Name
- Manogenin
- Name En
- Pubchem Id
- 10253011
- Smiles Canonical
- CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CC(C(C6)O)O)C)C)C)OC1
- Molecular Formula
- C27H42O5
- Molecular Weight
- 446.6280
- Inchikey
- PBLXVDNSLUFVHF-GENYONHHSA-N
- Inchi
- InChI=1S/C27H42O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h14-22,24,28-29H,5-13H2,1-4H3/t14-,15+,16+,17-,18+,19+,20-,21-,22+,24+,25+,26-,27-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O)O)C)C)C)OC1
- Cas Id
- Ob Score
- Mol Logp
- 3.9436
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Manogenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Manogenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Manogenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
manogenin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034425
Npass
NPC132731
Tcmid
13503
Pub Chem
10253011
Tcmbank
TCMBANKIN003997
Etcm Ingredient
Manogenin
Itcmdb Generated
ITX-INGREDIENT-A3BAC294FE68
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H42O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h14-22,24,28-29H,5-13H2,1-4H3/t14-,15+,16+,17-,18+,19+,20-,21-,22+,24+,25+,26-,27-/m1/s1
Mol Wt
446.6280000000003
Smiles
CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CC(C(C6)O)O)C)C)C)OC1
Mol Log P
3.943600000000004
In Ch Ikey
PBLXVDNSLUFVHF-GENYONHHSA-N
Num Hdonors
2
Drug Likeness
0.589
Num Hacceptors
5
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O)O)C)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CC(C(C6)O)O)C)C)C)OC1
Molecular Weight
446.300
Molecular Weight
446.6 g/mol
Molecular Formula
C27H42O5
Molecular Formula
C27H42O5
Molecular Formula
C27H42O5
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.647
Quantitative Estimate Of Drug Likeness（Qed）
0.589