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
- 26996
- Core Entity Id
- 33197
- Source Entity Count
- 1
- Preferred Name
- Myrrhanone a
- Name En
- Pubchem Id
- 102242791
- Smiles Canonical
- CC(=CCCC1C2(CCC(=O)C(C2CCC1(C)O)(C)C)C)CCC=C(C)CCC=C(C)CO
- Molecular Formula
- C30H50O3
- Molecular Weight
- 458.7270
- Inchikey
- DRLJOZRXEKMJSC-PAUBAIEHSA-N
- Inchi
- InChI=1S/C30H50O3/c1-22(13-9-15-24(3)21-31)11-8-12-23(2)14-10-16-26-29(6)19-18-27(32)28(4,5)25(29)17-20-30(26,7)33/h11,14-15,25-26,31,33H,8-10,12-13,16-21H2,1-7H3/b22-11+,23-14+,24-15+/t25-,26?,29-,30+/m0/s1
- Isomeric Smiles
- C/C(=C\CCC1[C@]2(CCC(=O)C([C@@H]2CC[C@@]1(C)O)(C)C)C)/CC/C=C(\C)/CC/C=C(\C)/CO
- Cas Id
- Ob Score
- 40.2500
- Mol Logp
- 7.3308
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.3370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Myrrhanone A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Myrrhanone A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Myrrhanone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Myrrhanone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
myrrhanone A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
myrrhanone A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
myrrhanone a
Role
alias
Source
TCMBank
Preferred
No
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036177
Npass
NPC23397
Tcmid
15201
Tcmsp
MOL001027
Sym Map
SMIT03508
Pub Chem
102242791171120623
Tcmbank
TCMBANKIN046541
Etcm Ingredient
myrrhanone A
Itcmdb Generated
ITX-INGREDIENT-7FDCB6404D07
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H50O3/c1-22(13-9-15-24(3)21-31)11-8-12-23(2)14-10-16-26-29(6)19-18-27(32)28(4,5)25(29)17-20-30(26,7)33/h11,14-15,25-26,31,33H,8-10,12-13,16-21H2,1-7H3/b22-11+,23-14+,24-15+/t25-,26?,29-,30+/m0/s1
Mol Wt
458.7270000000004
Smiles
CC(=CCCC1C2(CCC(=O)C(C2CCC1(C)O)(C)C)C)CCC=C(C)CCC=C(C)CO
Mol Log P
7.330800000000011
Version
v1,v2
In Ch Ikey
DRLJOZRXEKMJSC-PAUBAIEHSA-N
Ob Score
40.2540.25038140.2503814
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/15209.mol2
Reference
2572
Num Hdonors
2
Drug Likeness
0.337
Num Hacceptors
3
Isomeric Smiles
C/C(=C\CCC1[C@]2(CCC(=O)C([C@@H]2CC[C@@]1(C)O)(C)C)C)/CC/C=C(\C)/CC/C=C(\C)/CO
Molecule Weight
456.83
Canonical Smiles
CC(=CCCC1C2(CCC(=O)C(C2CCC1(C)O)(C)C)C)CCC=C(C)CCC=C(C)CO
Molecular Weight
456.400
Molecular Weight
458.7 g/mol
Molecular Formula
C31H52O2
Molecular Formula
C30H50O3
Molecular Formula
C30H50O3
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.899
Quantitative Estimate Of Drug Likeness（Qed）
0.324