Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26685
- Core Entity Id
- 32850
- Source Entity Count
- 1
- Preferred Name
- Morusimicacid a
- Name En
- Pubchem Id
- 11733698
- Smiles Canonical
- CC(C1CCC(N1)CCCCCCCCCC(CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O)O
- Molecular Formula
- C24H45NO9
- Molecular Weight
- 491.6220
- Inchikey
- FRFNBNWFTRGFNL-CWUQZJOTSA-N
- Inchi
- InChI=1S/C24H45NO9/c1-15(27)18-12-11-16(25-18)9-7-5-3-2-4-6-8-10-17(13-20(28)29)33-24-23(32)22(31)21(30)19(14-26)34-24/h15-19,21-27,30-32H,2-14H2,1H3,(H,28,29)/t15-,16-,17+,18-,19+,21+,22-,23+,24+/m0/s1
- Isomeric Smiles
- C[C@@H]([C@@H]1CC[C@@H](N1)CCCCCCCCC[C@H](CC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.6585
- Num H Donors
- 7
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.1520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Morusimic acid A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Morusimicacid A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Morusimicacid a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Morusimicacid a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
morusimicacid a
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Morusimic acid A
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035785
Tcmid
14981
Sym Map
SMIT25501
Pub Chem
11733698
Tcmbank
TCMBANKIN012261
Etcm Ingredient
Morusimic acid A
Itcmdb Generated
ITX-INGREDIENT-2E0FA60576D0ITX-INGREDIENT-A76C3BD9BAF9
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C24H45NO9/c1-15(27)18-12-11-16(25-18)9-7-5-3-2-4-6-8-10-17(13-20(28)29)33-24-23(32)22(31)21(30)19(14-26)34-24/h15-19,21-27,30-32H,2-14H2,1H3,(H,28,29)/t15-,16-,17+,18-,19+,21+,22-,23+,24+/m0/s1
Mol Wt
491.6220000000001
Smiles
CC(C1CCC(N1)CCCCCCCCCC(CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O)O
Mol Log P
0.6585000000000012
Version
v2
In Ch Ikey
FRFNBNWFTRGFNL-CWUQZJOTSA-N
Suppress
0
Num Hdonors
7
Drug Likeness
0.152
Num Hacceptors
9
Isomeric Smiles
C[C@@H]([C@@H]1CC[C@@H](N1)CCCCCCCCC[C@H](CC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
Canonical Smiles
CC(C1CCC(N1)CCCCCCCCCC(CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O)O
Molecular Weight
491.310
Molecular Weight
491.6 g/mol
Molecular Formula
C24H45NO9
Molecular Formula
C24H45NO9
Molecular Formula
C24H45NO9
Num Rotatable Bonds
16
Fda Maximum Daily Dose (Fdamdd)
0.696
Quantitative Estimate Of Drug Likeness（Qed）
0.152