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
- 16547
- Core Entity Id
- 21561
- Source Entity Count
- 1
- Preferred Name
- Delectine
- Name En
- Pubchem Id
- 24893221
- Smiles Canonical
- CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N
- Molecular Formula
- C31H44N2O8
- Molecular Weight
- 572.6990
- Inchikey
- DXECHRXVEUPWCB-BWFBOTOCSA-N
- Inchi
- InChI=1S/C31H44N2O8/c1-5-33-14-28(15-41-26(35)16-8-6-7-9-19(16)32)11-10-21(39-3)30-18-12-17-20(38-2)13-29(36,22(18)23(17)34)31(37,27(30)33)25(40-4)24(28)30/h6-9,17-18,20-25,27,34,36-37H,5,10-15,32H2,1-4H3/t17?,18?,20-,21?,22?,23?,24?,25?,27?,28-,29+,30?,31?/m0/s1
- Isomeric Smiles
- CCN1C[C@@]2(CCC(C34C2C(C(C31)([C@]5(C[C@@H](C6CC4C5C6O)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N
- Cas Id
- Ob Score
- Mol Logp
- 1.0638
- Num H Donors
- 4
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Delectine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Delectine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Delectine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
delectine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023124
Tcmid
5004
Pub Chem
24893221
Tcmbank
TCMBANKIN038951
Etcm Ingredient
Delectine
Itcmdb Generated
ITX-INGREDIENT-58667E4948E9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H44N2O8/c1-5-33-14-28(15-41-26(35)16-8-6-7-9-19(16)32)11-10-21(39-3)30-18-12-17-20(38-2)13-29(36,22(18)23(17)34)31(37,27(30)33)25(40-4)24(28)30/h6-9,17-18,20-25,27,34,36-37H,5,10-15,32H2,1-4H3/t17?,18?,20-,21?,22?,23?,24?,25?,27?,28-,29+,30?,31?/m0/s1
Mol Wt
572.6990000000002
Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N
Mol Log P
1.063800000000002
In Ch Ikey
DXECHRXVEUPWCB-BWFBOTOCSA-N
Mol2 Path
/TCM_database/2007_3d_all/05005.mol2
Reference
2190
Num Hdonors
4
Drug Likeness
0.277
Num Hacceptors
10
Isomeric Smiles
CCN1C[C@@]2(CCC(C34C2C(C(C31)([C@]5(C[C@@H](C6CC4C5C6O)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N
Canonical Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N
Molecular Weight
572.310
Molecular Formula
C31H44N2O8
Molecular Formula
C31H44N2O8
Molecular Formula
C31H44N2O8
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.055
Quantitative Estimate Of Drug Likeness（Qed）
0.277