Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16549
- Core Entity Id
- 21563
- Source Entity Count
- 1
- Preferred Name
- Delgrandine
- Name En
- Pubchem Id
- 134715254
- Smiles Canonical
- CC(=O)OC1C2C(C3C4C56C1C3(CC2=C)C(C(C5C(C(C(C6OC(=O)C)OC(=O)C7=CC=CC=C7)OC(=O)C)(C)C=O)N4C)O)OC(=O)C8=CC=CC=C8
- Molecular Formula
- C41H43NO12
- Molecular Weight
- 741.7900
- Inchikey
- XDDAEJYWWRYPIF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C41H43NO12/c1-19-17-40-26-28(53-37(48)23-13-9-7-10-14-23)25(19)29(50-20(2)44)32(40)41-31(27(34(40)47)42(6)33(26)41)39(5,18-43)35(51-21(3)45)30(36(41)52-22(4)46)54-38(49)24-15-11-8-12-16-24/h7-16,18,25-36,47H,1,17H2,2-6H3
- Isomeric Smiles
- CC(=O)OC1C2C(C3C4C56C1C3(CC2=C)C(C(C5C(C(C(C6OC(=O)C)OC(=O)C7=CC=CC=C7)OC(=O)C)(C)C=O)N4C)O)OC(=O)C8=CC=CC=C8
- Cas Id
- Ob Score
- Mol Logp
- 2.9333
- Num H Donors
- 1
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Delgrandine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Delgrandine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Delgrandine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Delgrandine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
delgrandine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4,6,18-triacetyloxy-5-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-13-yl) benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4,6,18-triacetyloxy-5-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-13-yl) benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
145237-05-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
145237-05-4
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4,6,18-triacetyloxy-5-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-13-yl) benzoate145237-05-4
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023126
Tcmid
5006
Sym Map
SMIT14968
Pub Chem
13471525413770624774346932
Tcmbank
TCMBANKIN018625
Etcm Ingredient
Delgrandine
Itcmdb Generated
ITX-INGREDIENT-062EC237C269
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C41H43NO12/c1-19-17-40-26-28(53-37(48)23-13-9-7-10-14-23)25(19)29(50-20(2)44)32(40)41-31(27(34(40)47)42(6)33(26)41)39(5,18-43)35(51-21(3)45)30(36(41)52-22(4)46)54-38(49)24-15-11-8-12-16-24/h7-16,18,25-36,47H,1,17H2,2-6H3
Mol Wt
741.7900000000002
Smiles
CC(=O)OC1C2C(C3C4C56C1C3(CC2=C)C(C(C5C(C(C(C6OC(=O)C)OC(=O)C7=CC=CC=C7)OC(=O)C)(C)C=O)N4C)O)OC(=O)C8=CC=CC=C8
Mol Log P
2.9333
Version
v1,v2
In Ch Ikey
XDDAEJYWWRYPIF-UHFFFAOYSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.181
Num Hacceptors
13
Isomeric Smiles
CC(=O)OC1C2C(C3C4C56C1C3(CC2=C)C(C(C5C(C(C(C6OC(=O)C)OC(=O)C7=CC=CC=C7)OC(=O)C)(C)C=O)N4C)O)OC(=O)C8=CC=CC=C8
Canonical Smiles
CC(=O)OC1C2C(C3C4C56C1C3(CC2=C)C(C(C5C(C(C(C6OC(=O)C)OC(=O)C7=CC=CC=C7)OC(=O)C)(C)C=O)N4C)O)OC(=O)C8=CC=CC=C8
Herb Alias Names
145237-05-4(4,6,18-triacetyloxy-5-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-13-yl) benzoate
Molecular Weight
741.280
Molecular Weight
741.8 g/mol
Molecule Formula
C41H43NO12
Molecular Formula
C41H43NO12
Molecular Formula
C41H43NO12
Molecular Formula
C41H43NO12
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.015
Quantitative Estimate Of Drug Likeness（Qed）
0.181