Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 2Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18669
- Core Entity Id
- 23928
- Source Entity Count
- 1
- Preferred Name
- Ethoxydihydroisomorellin
- Name En
- Pubchem Id
- 11972347
- Smiles Canonical
- CCOC1C2CC3C(OC(C2=O)(C34C1C(=O)C5=C(C6=C(C(=C5O4)CC=C(C)C)OC(C=C6)(C)C)O)CC=C(C)C=O)(C)C
- Molecular Formula
- C35H42O8
- Molecular Weight
- 590.7130
- Inchikey
- IKFKEJSONUWRCD-UFNTVQSTSA-N
- Inchi
- InChI=1S/C35H42O8/c1-9-40-30-22-16-23-33(7,8)43-34(31(22)39,15-12-19(4)17-36)35(23)25(30)27(38)24-26(37)20-13-14-32(5,6)41-28(20)21(29(24)42-35)11-10-18(2)3/h10,12-14,17,22-23,25,30,37H,9,11,15-16H2,1-8H3/b19-12+/t22-,23+,25?,30+,34?,35-/m0/s1
- Isomeric Smiles
- CCO[C@@H]1[C@@H]2C[C@H]3[C@]4(C1C(=O)C5=C(O4)C(=C6C(=C5O)C=CC(O6)(C)C)CC=C(C)C)C(C2=O)(OC3(C)C)C/C=C(\C)/C=O
- Cas Id
- Ob Score
- Mol Logp
- 5.7220
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ethoxydihydroisomorellin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ethoxydihydroisomorellin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ethoxydihydroisomorellin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ethoxydihydroisomorellin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025847
Tcmid
25754
Pub Chem
11972347
Tcmbank
TCMBANKIN044407
Etcm Ingredient
Ethoxydihydroisomorellin
Itcmdb Generated
ITX-INGREDIENT-2066AFBC20A4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H42O8/c1-9-40-30-22-16-23-33(7,8)43-34(31(22)39,15-12-19(4)17-36)35(23)25(30)27(38)24-26(37)20-13-14-32(5,6)41-28(20)21(29(24)42-35)11-10-18(2)3/h10,12-14,17,22-23,25,30,37H,9,11,15-16H2,1-8H3/b19-12+/t22-,23+,25?,30+,34?,35-/m0/s1
Mol Wt
590.7130000000003
Smiles
CCOC1C2CC3C(OC(C2=O)(C34C1C(=O)C5=C(C6=C(C(=C5O4)CC=C(C)C)OC(C=C6)(C)C)O)CC=C(C)C=O)(C)C
Mol Log P
5.722000000000007
In Ch Ikey
IKFKEJSONUWRCD-UFNTVQSTSA-N
Mol2 Path
/TCM_database/2003_3d_all/2906.mol2
Reference
6
Num Hdonors
1
Drug Likeness
0.244
Num Hacceptors
8
Isomeric Smiles
CCO[C@@H]1[C@@H]2C[C@H]3[C@]4(C1C(=O)C5=C(O4)C(=C6C(=C5O)C=CC(O6)(C)C)CC=C(C)C)C(C2=O)(OC3(C)C)C/C=C(\C)/C=O
Canonical Smiles
CCOC1C2CC3C(OC(C2=O)(C34C1C(=O)C5=C(O4)C(=C6C(=C5O)C=CC(O6)(C)C)CC=C(C)C)CC=C(C)C=O)(C)C
Molecular Weight
590.290
Molecular Formula
C35H42O8
Molecular Formula
C35H42O8
Molecular Formula
C35H42O8
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.890
Quantitative Estimate Of Drug Likeness（Qed）
0.244