Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16578
- Core Entity Id
- 21596
- Source Entity Count
- 1
- Preferred Name
- Delsemine b
- Name En
- Pubchem Id
- 101341025
- Smiles Canonical
- CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CC(C)C(=O)N
- Molecular Formula
- C37H53N3O10
- Molecular Weight
- 699.8420
- Inchikey
- ZWPGENPRTLGXDK-CRNWGPEESA-N
- Inchi
- InChI=1S/C37H53N3O10/c1-7-40-17-34(18-50-32(43)20-10-8-9-11-23(20)39-26(41)14-19(2)31(38)42)13-12-25(47-4)36-22-15-21-24(46-3)16-35(44,27(22)28(21)48-5)37(45,33(36)40)30(49-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,44-45H,7,12-18H2,1-6H3,(H2,38,42)(H,39,41)/t19-,21-,22-,24+,25+,27-,28+,29-,30+,33+,34+,35-,36+,37-/m1/s1
- Isomeric Smiles
- CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)C[C@@H](C)C(=O)N
- Cas Id
- Ob Score
- 18.3210
- Mol Logp
- 1.5857
- Num H Donors
- 4
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.2330
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Delsemine B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Delsemine B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Delsemine B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Delsemine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Delsemine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
delsemine b
Role
alias
Source
TCMBank
Preferred
No
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023160
Tcmid
5033
Tcmsp
MOL002389
Sym Map
SMIT04641SMIT14971
Pub Chem
101341025
Tcmbank
TCMBANKIN035468
Etcm Ingredient
Delsemine B
Itcmdb Generated
ITX-INGREDIENT-E08360069E67
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H53N3O10/c1-7-40-17-34(18-50-32(43)20-10-8-9-11-23(20)39-26(41)14-19(2)31(38)42)13-12-25(47-4)36-22-15-21-24(46-3)16-35(44,27(22)28(21)48-5)37(45,33(36)40)30(49-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,44-45H,7,12-18H2,1-6H3,(H2,38,42)(H,39,41)/t19-,21-,22-,24+,25+,27-,28+,29-,30+,33+,34+,35-,36+,37-/m1/s1
Mol Wt
699.8420000000001
Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CC(C)C(=O)N
Mol Log P
1.585700000000003
Version
v1,v2
In Ch Ikey
ZWPGENPRTLGXDK-CRNWGPEESA-N
Ob Score
18.32118.3214566818.321457
Suppress
1
Num Hdonors
4
Drug Likeness
0.233
Num Hacceptors
11
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)C[C@@H](C)C(=O)N
Molecule Weight
699.93
Canonical Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CC(C)C(=O)N
Molecular Weight
699.370
Molecular Weight
699.8 g/mol
Molecule Formula
C37H53N3O10
Molecular Formula
C37H53N3O10
Molecular Formula
C37H53N3O10
Molecular Formula
C37H53N3O10
Num Rotatable Bonds
12
Link Ingredient Id
4641.0
Fda Maximum Daily Dose (Fdamdd)
0.047
Quantitative Estimate Of Drug Likeness（Qed）
0.233