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
- 26846
- Core Entity Id
- 33032
- Source Entity Count
- 1
- Preferred Name
- Murramarin a
- Name En
- Pubchem Id
- 11613965
- Smiles Canonical
- CC(C)C(=O)C(C1=C(C=CC2=C1OC3(C=C2)OC(C(O3)(C)C)CC4=C(C=CC5=C4OC(=O)C=C5)OC)OC)OC(=O)C
- Molecular Formula
- C32H34O10
- Molecular Weight
- 578.6140
- Inchikey
- LFCPZZTYFCUDCA-FVLSOTBQSA-N
- Inchi
- InChI=1S/C32H34O10/c1-17(2)27(35)30(38-18(3)33)26-23(37-7)12-9-20-14-15-32(41-29(20)26)40-24(31(4,5)42-32)16-21-22(36-6)11-8-19-10-13-25(34)39-28(19)21/h8-15,17,24,30H,16H2,1-7H3/t24-,30?,32-/m0/s1
- Isomeric Smiles
- CC(C)C(=O)C(C1=C(C=CC2=C1O[C@]3(C=C2)O[C@H](C(O3)(C)C)CC4=C(C=CC5=C4OC(=O)C=C5)OC)OC)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 5.1356
- Num H Donors
- 0
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Murramarin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Murramarin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Murramarin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
murramarin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[1-[(2S,5S)-7'-methoxy-5-[(7-methoxy-2-oxochromen-8-yl)methyl]-4,4-dimethylspiro[1,3-dioxolane-2,2'-chromene]-8'-yl]-3-methyl-2-oxobutyl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[1-[(2S,5S)-7'-methoxy-5-[(7-methoxy-2-oxochromen-8-yl)methyl]-4,4-dimethylspiro[1,3-dioxolane-2,2'-chromene]-8'-yl]-3-methyl-2-oxobutyl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
[1-[(2S,5S)-7'-methoxy-5-[(7-methoxy-2-oxochromen-8-yl)methyl]-4,4-dimethylspiro[1,3-dioxolane-2,2'-chromene]-8'-yl]-3-methyl-2-oxobutyl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035984
Npass
NPC72377
Tcmid
15097
Pub Chem
11613965
Tcmbank
TCMBANKIN041530
Etcm Ingredient
Murramarin A
Itcmdb Generated
ITX-INGREDIENT-D82EB9815331
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H34O10/c1-17(2)27(35)30(38-18(3)33)26-23(37-7)12-9-20-14-15-32(41-29(20)26)40-24(31(4,5)42-32)16-21-22(36-6)11-8-19-10-13-25(34)39-28(19)21/h8-15,17,24,30H,16H2,1-7H3/t24-,30?,32-/m0/s1
Mol Wt
578.6140000000003
Smiles
CC(C)C(=O)C(C1=C(C=CC2=C1OC3(C=C2)OC(C(O3)(C)C)CC4=C(C=CC5=C4OC(=O)C=C5)OC)OC)OC(=O)C
Mol Log P
5.135600000000005
In Ch Ikey
LFCPZZTYFCUDCA-FVLSOTBQSA-N
Mol2 Path
/TCM_database/2007_3d_all/15105.mol2
Reference
4510
Num Hdonors
0
Drug Likeness
0.263
Num Hacceptors
10
Isomeric Smiles
CC(C)C(=O)C(C1=C(C=CC2=C1O[C@]3(C=C2)O[C@H](C(O3)(C)C)CC4=C(C=CC5=C4OC(=O)C=C5)OC)OC)OC(=O)C
Canonical Smiles
CC(C)C(=O)C(C1=C(C=CC2=C1OC3(C=C2)OC(C(O3)(C)C)CC4=C(C=CC5=C4OC(=O)C=C5)OC)OC)OC(=O)C
Herb Alias Names
[1-[(2S,5S)-7'-methoxy-5-[(7-methoxy-2-oxochromen-8-yl)methyl]-4,4-dimethylspiro[1,3-dioxolane-2,2'-chromene]-8'-yl]-3-methyl-2-oxobutyl] acetate
Molecular Weight
578.220
Molecular Weight
578.6 g/mol
Molecular Formula
C32H34O10
Molecular Formula
C32H34O10
Molecular Formula
C32H34O10
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.578
Quantitative Estimate Of Drug Likeness（Qed）
0.210