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
- 3349
- Core Entity Id
- 6909
- Source Entity Count
- 1
- Preferred Name
- 3,4-dihydro-excelsin
- Name En
- Pubchem Id
- 101232102
- Smiles Canonical
- CCCC(C)C(=O)OC1C2C(C(C3(C4C2(CO3)C(CC5C4(C(C(CC5C)O)O)C)OC1=O)O)O)C
- Molecular Formula
- C26H40O9
- Molecular Weight
- 496.5970
- Inchikey
- ISKAQULRAKKTGV-AMUZVUSFSA-N
- Inchi
- InChI=1S/C26H40O9/c1-6-7-11(2)21(30)35-18-17-13(4)19(28)26(32)23-24(5)14(12(3)8-15(27)20(24)29)9-16(34-22(18)31)25(17,23)10-33-26/h11-20,23,27-29,32H,6-10H2,1-5H3/t11?,12-,13-,14+,15+,16-,17-,18-,19-,20-,23-,24-,25+,26+/m1/s1
- Isomeric Smiles
- CCCC(C)C(=O)O[C@@H]1[C@H]2[C@H]([C@H]([C@]3([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H]([C@H](C[C@H]5C)O)O)C)OC1=O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.9958
- Num H Donors
- 4
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,4-Dihydro-excelsin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,4-dihydro-excelsin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,4-dihydro-excelsin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4-dihydro-excelsin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007368
Tcmid
5611
Pub Chem
101232102
Tcmbank
TCMBANKIN039876
Etcm Ingredient
3,4-Dihydro-excelsin
Itcmdb Generated
ITX-INGREDIENT-8801F67FF0C3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H40O9/c1-6-7-11(2)21(30)35-18-17-13(4)19(28)26(32)23-24(5)14(12(3)8-15(27)20(24)29)9-16(34-22(18)31)25(17,23)10-33-26/h11-20,23,27-29,32H,6-10H2,1-5H3/t11?,12-,13-,14+,15+,16-,17-,18-,19-,20-,23-,24-,25+,26+/m1/s1
Mol Wt
496.5970000000003
Smiles
CCCC(C)C(=O)OC1C2C(C(C3(C4C2(CO3)C(CC5C4(C(C(CC5C)O)O)C)OC1=O)O)O)C
Mol Log P
0.9957999999999996
In Ch Ikey
ISKAQULRAKKTGV-AMUZVUSFSA-N
Mol2 Path
/TCM_database/2007_3d_all/05612.mol2
Reference
2051
Num Hdonors
4
Drug Likeness
0.419
Num Hacceptors
9
Isomeric Smiles
CCCC(C)C(=O)O[C@@H]1[C@H]2[C@H]([C@H]([C@]3([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H]([C@H](C[C@H]5C)O)O)C)OC1=O)O)O)C
Canonical Smiles
CCCC(C)C(=O)OC1C2C(C(C3(C4C2(CO3)C(CC5C4(C(C(CC5C)O)O)C)OC1=O)O)O)C
Molecular Weight
478.260
Molecular Weight
496.6 g/mol
Molecular Formula
C26H38O8
Molecular Formula
C26H40O9
Molecular Formula
C26H40O9
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.034
Quantitative Estimate Of Drug Likeness（Qed）
0.415