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
- 46567
- Core Entity Id
- 89578
- Source Entity Count
- 1
- Preferred Name
- 5Α,8Α-Peroxydehydrotumulosic Acid
- Name En
- Pubchem Id
- 73316334
- Smiles Canonical
- C=C(CCC(C(=O)O)C1C(O)CC2(C)C34C=CC5(OO3)C(C)(CCC(O)C5(C)C)C4=CCC12C)C(C)C
- Molecular Formula
- C31H46O6
- Molecular Weight
- 514.3300
- Inchikey
- NWPSXIIQUKYLPR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C31H46O6/c1-18(2)19(3)9-10-20(25(34)35)24-21(32)17-29(8)28(24,7)13-11-22-27(6)14-12-23(33)26(4,5)31(27)16-15-30(22,29)36-37-31/h11,15-16,18,20-21,23-24,32-33H,3,9-10,12-14,17H2,1-2,4-8H3,(H,34,35)
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 5.4000
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 6
- Drug Likeness
- Polar Surface Area
- 96.2000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5Α,8Α-Peroxydehydrotumulosic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5α,8α-Peroxydehydrotumulosic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5α,8α-peroxydehydrotumulosic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Sym Map
SMIT21778
Tcmbank
TCMBANKIN022217
Etcm Ingredient
5α,8α-peroxydehydrotumulosic acid
Itcmdb Generated
ITX-INGREDIENT-3517A0543B98ITX-INGREDIENT-E32146D5C2D4
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Smiles
CC(C)C(=C)CCC(C1C(CC2(C1(CC=C3C24C=CC5(C3(CCC(C5(C)C)O)C)OO4)C)C)O)C(=O)O
Version
v2
Suppress
0
Molecular Weight
514.330
Molecular Formula
C31H46O6
Molecular Formula
C31H46O6
Fda Maximum Daily Dose (Fdamdd)
0.931
Quantitative Estimate Of Drug Likeness（Qed）
0.315