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
- 27643
- Core Entity Id
- 33910
- Source Entity Count
- 1
- Preferred Name
- Nimbolidin e
- Name En
- Pubchem Id
- 101690768
- Smiles Canonical
- CC=C(C)C(=O)OC1CC(C2(C(C(C(C3C2C1(CO3)C)OC(=O)C(C)C)(C)C4=C(C(CC4OC(=O)C)C5=COC=C5)C)CC(=O)OC)C)OC(=O)C(=CC)C
- Molecular Formula
- C43H58O12
- Molecular Weight
- 766.9250
- Inchikey
- DGNDEMDSIVPSQS-CDBVMBHQSA-N
- Inchi
- InChI=1S/C43H58O12/c1-13-23(5)39(47)53-31-19-32(54-40(48)24(6)14-2)42(10)30(18-33(45)49-12)43(11,37(55-38(46)22(3)4)35-36(42)41(31,9)21-51-35)34-25(7)28(27-15-16-50-20-27)17-29(34)52-26(8)44/h13-16,20,22,28-32,35-37H,17-19,21H2,1-12H3/b23-13+,24-14+/t28-,29+,30-,31-,32+,35-,36+,37-,41-,42+,43-/m1/s1
- Isomeric Smiles
- C/C=C(\C)/C(=O)O[C@@H]1C[C@@H]([C@@]2([C@H]([C@]([C@@H]([C@H]3[C@H]2[C@@]1(CO3)C)OC(=O)C(C)C)(C)C4=C([C@@H](C[C@@H]4OC(=O)C)C5=COC=C5)C)CC(=O)OC)C)OC(=O)/C(=C/C)/C
- Cas Id
- Ob Score
- Mol Logp
- 6.9694
- Num H Donors
- 0
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nimbolidin E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nimbolidin E
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nimbolidin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nimbolidin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
nimbolidin e
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036994
Tcmid
15600
Sym Map
SMIT16859
Tcm Id
2295
Pub Chem
101690768
Tcmbank
TCMBANKIN034204
Etcm Ingredient
Nimbolidin E
Itcmdb Generated
ITX-INGREDIENT-C391C844A7FC
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C43H58O12/c1-13-23(5)39(47)53-31-19-32(54-40(48)24(6)14-2)42(10)30(18-33(45)49-12)43(11,37(55-38(46)22(3)4)35-36(42)41(31,9)21-51-35)34-25(7)28(27-15-16-50-20-27)17-29(34)52-26(8)44/h13-16,20,22,28-32,35-37H,17-19,21H2,1-12H3/b23-13+,24-14+/t28-,29+,30-,31-,32+,35-,36+,37-,41-,42+,43-/m1/s1
Mol Wt
766.9250000000002
Smiles
CC=C(C)C(=O)OC1CC(C2(C(C(C(C3C2C1(CO3)C)OC(=O)C(C)C)(C)C4=C(C(CC4OC(=O)C)C5=COC=C5)C)CC(=O)OC)C)OC(=O)C(=CC)C
Mol Log P
6.969400000000008
Version
v1,v2
In Ch Ikey
DGNDEMDSIVPSQS-CDBVMBHQSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.099
Num Hacceptors
12
Isomeric Smiles
C/C=C(\C)/C(=O)O[C@@H]1C[C@@H]([C@@]2([C@H]([C@]([C@@H]([C@H]3[C@H]2[C@@]1(CO3)C)OC(=O)C(C)C)(C)C4=C([C@@H](C[C@@H]4OC(=O)C)C5=COC=C5)C)CC(=O)OC)C)OC(=O)/C(=C/C)/C
Canonical Smiles
CC=C(C)C(=O)OC1CC(C2(C(C(C(C3C2C1(CO3)C)OC(=O)C(C)C)(C)C4=C(C(CC4OC(=O)C)C5=COC=C5)C)CC(=O)OC)C)OC(=O)C(=CC)C
Molecular Weight
726.360
Molecular Weight
766.9 g/mol
Molecular Formula
C40H54O12
Molecular Formula
C43H58O12
Molecular Formula
C43H58O12
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.958
Quantitative Estimate Of Drug Likeness（Qed）
0.120