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
- 22545
- Core Entity Id
- 28244
- Source Entity Count
- 1
- Preferred Name
- Isodelectine
- Name En
- Pubchem Id
- 24883652
- Smiles Canonical
- CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)O)COC(=O)C7=CC=CC=C7N
- Molecular Formula
- C31H44N2O8
- Molecular Weight
- 572.6990
- Inchikey
- FFDYDKWAVLMXDR-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(34)30-18-12-17-20(38-2)13-29(36,22(18)23(17)39-3)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](C6CC4C5C6OC)OC)O)O)OC)O)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
Isodelectine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isodelectine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isodelectine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
isodelectine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030656
Tcmid
11369
Pub Chem
24883652
Tcmbank
TCMBANKIN047560
Etcm Ingredient
Isodelectine
Itcmdb Generated
ITX-INGREDIENT-31CAA4D2CCC3
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(34)30-18-12-17-20(38-2)13-29(36,22(18)23(17)39-3)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(C6CC4C5C6OC)OC)O)O)OC)O)COC(=O)C7=CC=CC=C7N
Mol Log P
1.063800000000002
In Ch Ikey
FFDYDKWAVLMXDR-BWFBOTOCSA-N
Mol2 Path
/TCM_database/2007_3d_all/11372.mol2
Reference
2190, 1521
Num Hdonors
4
Drug Likeness
0.277
Num Hacceptors
10
Isomeric Smiles
CCN1C[C@@]2(CCC(C34C2C(C(C31)([C@]5(C[C@@H](C6CC4C5C6OC)OC)O)O)OC)O)COC(=O)C7=CC=CC=C7N
Canonical Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)O)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)
0.077
Quantitative Estimate Of Drug Likeness（Qed）
0.277