Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32275
- Core Entity Id
- 39064
- Source Entity Count
- 1
- Preferred Name
- Sackogenin q
- Name En
- Pubchem Id
- 5321040
- Smiles Canonical
- CC1(CCC2(C(CC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C)O)CO)CO
- Molecular Formula
- C30H48O5
- Molecular Weight
- 488.7090
- Inchikey
- ZZYCQCLGUXLZQI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C30H48O5/c1-25(16-31)12-13-30(18-33)20(14-25)19-6-7-22-26(2)10-9-23(34)27(3,17-32)21(26)8-11-28(22,4)29(19,5)15-24(30)35/h6-7,21-24,31-35H,8-18H2,1-5H3
- Isomeric Smiles
- CC1(CCC2(C(CC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C)O)CO)CO
- Cas Id
- Ob Score
- Mol Logp
- 3.9770
- Num H Donors
- 5
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sackogenin Q
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sackogenin q
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sackogenin q
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
sackogenin q
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042738
Npass
NPC114331
Tcmid
25347
Pub Chem
5321040
Tcmbank
TCMBANKIN047884
Etcm Ingredient
Sackogenin Q
Itcmdb Generated
ITX-INGREDIENT-481B96ED5E11
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O5/c1-25(16-31)12-13-30(18-33)20(14-25)19-6-7-22-26(2)10-9-23(34)27(3,17-32)21(26)8-11-28(22,4)29(19,5)15-24(30)35/h6-7,21-24,31-35H,8-18H2,1-5H3
Mol Wt
488.7090000000003
Smiles
CC1(CCC2(C(CC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C)O)CO)CO
Mol Log P
3.977000000000005
In Ch Ikey
ZZYCQCLGUXLZQI-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2003_3d_all/7435.mol2
Reference
327
Num Hdonors
5
Drug Likeness
0.414
Num Hacceptors
5
Isomeric Smiles
CC1(CCC2(C(CC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C)O)CO)CO
Canonical Smiles
CC1(CCC2(C(CC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C)O)CO)CO
Molecular Weight
486.330
Molecular Formula
C30H46O5
Molecular Formula
C30H48O5
Molecular Formula
C30H48O5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.952
Quantitative Estimate Of Drug Likeness（Qed）
0.483