Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 10Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26997
- Core Entity Id
- 33198
- Source Entity Count
- 1
- Preferred Name
- Myrrhanones b
- Name En
- Pubchem Id
- 102242792
- Smiles Canonical
- CC(=CCCC1C2(CCC(=O)C(C2CCC1(C)O)(C)C)C)CCC=C(C)CCC=C(C)C(=O)O
- Molecular Formula
- C30H48O4
- Molecular Weight
- 472.7100
- Inchikey
- RLNHWDNOTXLOJQ-GGMVLGEZSA-N
- Inchi
- InChI=1S/C30H48O4/c1-21(13-9-15-23(3)27(32)33)11-8-12-22(2)14-10-16-25-29(6)19-18-26(31)28(4,5)24(29)17-20-30(25,7)34/h11,14-15,24-25,34H,8-10,12-13,16-20H2,1-7H3,(H,32,33)/b21-11+,22-14+,23-15+/t24-,25-,29+,30-/m1/s1
- Isomeric Smiles
- C/C(=C\CC[C@@H]1[C@]2(CCC(=O)C([C@H]2CC[C@@]1(C)O)(C)C)C)/CC/C=C(\C)/CC/C=C(\C)/C(=O)O
- Cas Id
- Ob Score
- 34.3850
- Mol Logp
- 7.4231
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.2560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Myrrhanones B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Myrrhanones B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Myrrhanones b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Myrrhanones b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
myrrhanones B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
myrrhanones B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
CHEMBL4757815
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4757815
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL4757815
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036178
Tcmsp
MOL001029
Sym Map
SMIT03510
Pub Chem
102242792
Tcmbank
TCMBANKIN032159
Etcm Ingredient
myrrhanones B
Itcmdb Generated
ITX-INGREDIENT-E2B952ECACC4
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H48O4/c1-21(13-9-15-23(3)27(32)33)11-8-12-22(2)14-10-16-25-29(6)19-18-26(31)28(4,5)24(29)17-20-30(25,7)34/h11,14-15,24-25,34H,8-10,12-13,16-20H2,1-7H3,(H,32,33)/b21-11+,22-14+,23-15+/t24-,25-,29+,30-/m1/s1
Mol Wt
472.7100000000004
Mol Log P
7.42310000000001
Version
v1,v2
In Ch Ikey
RLNHWDNOTXLOJQ-GGMVLGEZSA-N
Ob Score
34.38534.385076934.385077
Suppress
0
Num Hdonors
2
Drug Likeness
0.256
Num Hacceptors
3
Isomeric Smiles
C/C(=C\CC[C@@H]1[C@]2(CCC(=O)C([C@H]2CC[C@@]1(C)O)(C)C)C)/CC/C=C(\C)/CC/C=C(\C)/C(=O)O
Molecule Weight
472.78
Canonical Smiles
CC(=CCCC1C2(CCC(=O)C(C2CCC1(C)O)(C)C)C)CCC=C(C)CCC=C(C)C(=O)O
Herb Alias Names
CHEMBL4757815
Molecular Weight
472.360
Molecular Weight
472.78
Molecular Formula
C30H48O4
Molecular Formula
C30H48O4
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.179
Quantitative Estimate Of Drug Likeness（Qed）
0.328