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
- 18057
- Core Entity Id
- 23247
- Source Entity Count
- 1
- Preferred Name
- Enmedol
- Name En
- Pubchem Id
- 101650332
- Smiles Canonical
- CC1OC2C3CCC4C2(C(=O)C3=C)C5(O1)C(C6C4(CO5)C(CCC6(C)C)O)O
- Molecular Formula
- C22H30O6
- Molecular Weight
- 390.4760
- Inchikey
- PRNDKTYPVUYEHT-XXDZPQQHSA-N
- Inchi
- InChI=1S/C22H30O6/c1-10-12-5-6-13-20-9-26-22(17(25)15(20)19(3,4)8-7-14(20)23)21(13,16(10)24)18(12)27-11(2)28-22/h11-15,17-18,23,25H,1,5-9H2,2-4H3/t11?,12-,13-,14-,15+,17-,18+,20+,21-,22-/m0/s1
- Isomeric Smiles
- CC1O[C@@H]2[C@H]3CC[C@@H]4[C@@]2(C(=O)C3=C)[C@@]5(O1)[C@H]([C@H]6[C@@]4(CO5)[C@H](CCC6(C)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.7838
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Enmedol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Enmedol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Enmedol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
enmedol
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025092
Npass
NPC239727
Tcmid
6802
Pub Chem
101650332
Tcmbank
TCMBANKIN034277
Etcm Ingredient
Enmedol
Itcmdb Generated
ITX-INGREDIENT-1B2B678B92BB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H30O6/c1-10-12-5-6-13-20-9-26-22(17(25)15(20)19(3,4)8-7-14(20)23)21(13,16(10)24)18(12)27-11(2)28-22/h11-15,17-18,23,25H,1,5-9H2,2-4H3/t11?,12-,13-,14-,15+,17-,18+,20+,21-,22-/m0/s1
Mol Wt
390.4760000000002
Smiles
CC1OC2C3CCC4C2(C(=O)C3=C)C5(O1)C(C6C4(CO5)C(CCC6(C)C)O)O
Mol Log P
1.7838
In Ch Ikey
PRNDKTYPVUYEHT-XXDZPQQHSA-N
Num Hdonors
2
Drug Likeness
0.614
Num Hacceptors
6
Isomeric Smiles
CC1O[C@@H]2[C@H]3CC[C@@H]4[C@@]2(C(=O)C3=C)[C@@]5(O1)[C@H]([C@H]6[C@@]4(CO5)[C@H](CCC6(C)C)O)O
Canonical Smiles
CC1OC2C3CCC4C2(C(=O)C3=C)C5(O1)C(C6C4(CO5)C(CCC6(C)C)O)O
Molecular Weight
390.200
Molecular Weight
390.5 g/mol
Molecular Formula
C22H30O6
Molecular Formula
C22H30O6
Molecular Formula
C22H30O6
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.842
Quantitative Estimate Of Drug Likeness（Qed）
0.614