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
- 33144
- Core Entity Id
- 40034
- Source Entity Count
- 1
- Preferred Name
- Serratumin a
- Name En
- Pubchem Id
- 5321272
- Smiles Canonical
- CC(=CCCC(=C)C1COC2C1(C(=O)C(C(O2)CO)O)O)C(=O)O
- Molecular Formula
- C16H22O8
- Molecular Weight
- 342.3440
- Inchikey
- DLYSHNRKPFPELT-KPZGIQGDSA-N
- Inchi
- InChI=1S/C16H22O8/c1-8(4-3-5-9(2)14(20)21)10-7-23-15-16(10,22)13(19)12(18)11(6-17)24-15/h5,10-12,15,17-18,22H,1,3-4,6-7H2,2H3,(H,20,21)/b9-5+/t10?,11-,12?,15?,16?/m0/s1
- Isomeric Smiles
- C/C(=C\CCC(=C)C1COC2C1(C(=O)C([C@@H](O2)CO)O)O)/C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.6216
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Serratumin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Serratumin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Serratumin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
serratumin a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043795
Npass
NPC235060
Tcmid
19760
Pub Chem
5321272
Tcmbank
TCMBANKIN025354
Etcm Ingredient
Serratumin A
Itcmdb Generated
ITX-INGREDIENT-D12B22EC7EFD
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H22O8/c1-8(4-3-5-9(2)14(20)21)10-7-23-15-16(10,22)13(19)12(18)11(6-17)24-15/h5,10-12,15,17-18,22H,1,3-4,6-7H2,2H3,(H,20,21)/b9-5+/t10?,11-,12?,15?,16?/m0/s1
Mol Wt
342.3440000000001
Smiles
CC(=CCCC(=C)C1COC2C1(C(=O)C(C(O2)CO)O)O)C(=O)O
Mol Log P
-0.6215999999999993
In Ch Ikey
DLYSHNRKPFPELT-KPZGIQGDSA-N
Num Hdonors
4
Drug Likeness
0.371
Num Hacceptors
7
Isomeric Smiles
C/C(=C\CCC(=C)C1COC2C1(C(=O)C([C@@H](O2)CO)O)O)/C(=O)O
Canonical Smiles
CC(=CCCC(=C)C1COC2C1(C(=O)C(C(O2)CO)O)O)C(=O)O
Molecular Weight
342.130
Molecular Formula
C16H22O8
Molecular Formula
C16H22O8
Molecular Formula
C16H22O8
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.005
Quantitative Estimate Of Drug Likeness（Qed）
0.463