Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25803
- Core Entity Id
- 31875
- Source Entity Count
- 1
- Preferred Name
- Melialactone
- Name En
- Pubchem Id
- 6325611
- Smiles Canonical
- CC(C)CC1CC(C(=O)O1)C2CCC3C2(CCC4C3(C(CC5C4(CCC(C5(C)C)O)C)O)C)C
- Molecular Formula
- C30H50O4
- Molecular Weight
- 474.7260
- Inchikey
- APZNVRCWPFKPAS-RHRKQGQCSA-N
- Inchi
- InChI=1S/C30H50O4/c1-17(2)14-18-15-19(26(33)34-18)20-8-9-21-28(20,5)12-10-22-29(6)13-11-24(31)27(3,4)23(29)16-25(32)30(21,22)7/h17-25,31-32H,8-16H2,1-7H3/t18-,19+,20-,21?,22?,23?,24-,25?,28?,29+,30-/m0/s1
- Isomeric Smiles
- CC(C)C[C@H]1C[C@@H](C(=O)O1)[C@@H]2CCC3C2(CCC4[C@]3(C(CC5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C
- Cas Id
- Ob Score
- 20.7200
- Mol Logp
- 5.9810
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Melialactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Melialactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Melialactone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Melialactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
melialactone
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034668
Npass
NPC167416
Tcmid
13659
Tcmsp
MOL010658
Sym Map
SMIT11668
Pub Chem
6325611
Tcmbank
TCMBANKIN032573
Etcm Ingredient
Melialactone
Itcmdb Generated
ITX-INGREDIENT-67E1A3A26C8F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H50O4/c1-17(2)14-18-15-19(26(33)34-18)20-8-9-21-28(20,5)12-10-22-29(6)13-11-24(31)27(3,4)23(29)16-25(32)30(21,22)7/h17-25,31-32H,8-16H2,1-7H3/t18-,19+,20-,21?,22?,23?,24-,25?,28?,29+,30-/m0/s1
Mol Wt
474.7260000000003
Smiles
CC(C)CC1CC(C(=O)O1)C2CCC3C2(CCC4C3(C(CC5C4(CCC(C5(C)C)O)C)O)C)C
Mol Log P
5.981000000000009
Version
v1,v2
In Ch Ikey
APZNVRCWPFKPAS-RHRKQGQCSA-N
Ob Score
20.7220.7200118820.720012
Suppress
0
Num Hdonors
2
Drug Likeness
0.494
Num Hacceptors
4
Isomeric Smiles
CC(C)C[C@H]1C[C@@H](C(=O)O1)[C@@H]2CCC3C2(CCC4[C@]3(C(CC5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C
Molecule Weight
474.8
Canonical Smiles
CC(C)CC1CC(C(=O)O1)C2CCC3C2(CCC4C3(C(CC5C4(CCC(C5(C)C)O)C)O)C)C
Molecular Weight
474.370
Molecular Weight
474.8
Molecular Formula
C30H50O4
Molecular Formula
C30H50O4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.973
Quantitative Estimate Of Drug Likeness（Qed）
0.494