Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14884
- Core Entity Id
- 19708
- Source Entity Count
- 1
- Preferred Name
- Clerodone
- Name En
- Pubchem Id
- 101289792
- Smiles Canonical
- CC(C)C1CCC2(C1C3C(=O)CC4C5(CCCC(C5CCC4(C3(CC2)C)C)(C)C)C)C
- Molecular Formula
- C30H50O
- Molecular Weight
- 426.7290
- Inchikey
- QDEOBJOJWNHBGH-GTJNZXJFSA-N
- Inchi
- InChI=1S/C30H50O/c1-19(2)20-10-14-27(5)16-17-30(8)25(24(20)27)21(31)18-23-28(6)13-9-12-26(3,4)22(28)11-15-29(23,30)7/h19-20,22-25H,9-18H2,1-8H3/t20-,22-,23+,24+,25+,27+,28-,29+,30+/m0/s1
- Isomeric Smiles
- CC(C)[C@@H]1CC[C@]2([C@H]1[C@H]3C(=O)C[C@@H]4[C@]5(CCCC([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 8.3129
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Clerodone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Clerodone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Clerodone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
clerodone
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021116
Tcmid
3843
Pub Chem
101289792
Tcmbank
TCMBANKIN006384
Etcm Ingredient
Clerodone
Itcmdb Generated
ITX-INGREDIENT-FD730CFDB1AA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H50O/c1-19(2)20-10-14-27(5)16-17-30(8)25(24(20)27)21(31)18-23-28(6)13-9-12-26(3,4)22(28)11-15-29(23,30)7/h19-20,22-25H,9-18H2,1-8H3/t20-,22-,23+,24+,25+,27+,28-,29+,30+/m0/s1
Mol Wt
426.7290000000003
Smiles
CC(C)C1CCC2(C1C3C(=O)CC4C5(CCCC(C5CCC4(C3(CC2)C)C)(C)C)C)C
Mol Log P
8.312900000000008
In Ch Ikey
QDEOBJOJWNHBGH-GTJNZXJFSA-N
Num Hdonors
0
Drug Likeness
0.412
Num Hacceptors
1
Isomeric Smiles
CC(C)[C@@H]1CC[C@]2([C@H]1[C@H]3C(=O)C[C@@H]4[C@]5(CCCC([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C
Canonical Smiles
CC(C)C1CCC2(C1C3C(=O)CC4C5(CCCC(C5CCC4(C3(CC2)C)C)(C)C)C)C
Molecular Weight
426.390
Molecular Weight
426.7 g/mol
Molecular Formula
C30H50O
Molecular Formula
C30H50O
Molecular Formula
C30H50O
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.461
Quantitative Estimate Of Drug Likeness（Qed）
0.412