Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16541
- Core Entity Id
- 21554
- Source Entity Count
- 1
- Preferred Name
- Delbruline
- Name En
- Pubchem Id
- 5316482
- Smiles Canonical
- CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4C6C7O)OC)OCO5)OC)OC)COC
- Molecular Formula
- C26H41NO7
- Molecular Weight
- 479.6140
- Inchikey
- WWIDDPZEOXMSQE-HSRHHWRHSA-N
- Inchi
- InChI=1S/C26H41NO7/c1-6-27-11-23(12-29-2)8-7-17(31-4)25-15-9-14-16(30-3)10-24(18(15)19(14)28)26(22(25)27,34-13-33-24)21(32-5)20(23)25/h14-22,28H,6-13H2,1-5H3/t14?,15-,16+,17?,18-,19?,20-,21+,22?,23+,24-,25?,26+/m1/s1
- Isomeric Smiles
- CCN1C[C@@]2(CCC(C34[C@@H]2[C@@H]([C@]5(C31)[C@]6(C[C@@H](C7C[C@@H]4[C@@H]6C7O)OC)OCO5)OC)OC)COC
- Cas Id
- 106982-82-5
- Ob Score
- 13.6019
- Mol Logp
- 1.2907
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6110
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Delbruline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Delbruline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Delbruline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Delbruline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Delbruline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
delbruline
Role
alias
Source
TCMBank
Preferred
No
Cross References
Trusted external identifiers retained for this final record.
Cas
106982-82-5
Herb
HBIN023118
Npass
NPC264941
Tcmid
4998
Tcmsp
MOL002437
Sym Map
SMIT04673SMIT14964
Pub Chem
5316482
Tcmbank
TCMBANKIN000548
Etcm Ingredient
Delbruline
Itcmdb Generated
ITX-INGREDIENT-159B5789BC64
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H41NO7/c1-6-27-11-23(12-29-2)8-7-17(31-4)25-15-9-14-16(30-3)10-24(18(15)19(14)28)26(22(25)27,34-13-33-24)21(32-5)20(23)25/h14-22,28H,6-13H2,1-5H3/t14?,15-,16+,17?,18-,19?,20-,21+,22?,23+,24-,25?,26+/m1/s1
Mol Wt
479.6140000000003
Cas Id
106982-82-5
Smiles
CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4C6C7O)OC)OCO5)OC)OC)COC
Mol Log P
1.290700000000001
Version
v1,v2
In Ch Ikey
WWIDDPZEOXMSQE-HSRHHWRHSA-N
Ob Score
13.60191313.6019132313.602
Suppress
1
Num Hdonors
1
Drug Likeness
0.611
Num Hacceptors
8
Isomeric Smiles
CCN1C[C@@]2(CCC(C34[C@@H]2[C@@H]([C@]5(C31)[C@]6(C[C@@H](C7C[C@@H]4[C@@H]6C7O)OC)OCO5)OC)OC)COC
Molecule Weight
479.68
Canonical Smiles
CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4C6C7O)OC)OCO5)OC)OC)COC
Molecular Weight
479.290
Molecular Weight
479.61
Molecule Formula
C26H41NO7
Molecular Formula
C26H41NO7
Molecular Formula
C26H41NO7
Molecular Formula
C26H41NO7
Num Rotatable Bonds
6
Link Ingredient Id
4673.0
Fda Maximum Daily Dose (Fdamdd)
0.158
Quantitative Estimate Of Drug Likeness（Qed）
0.611