Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27515
- Core Entity Id
- 33770
- Source Entity Count
- 1
- Preferred Name
- Nervosine
- Name En
- Pubchem Id
- 134715008
- Smiles Canonical
- CC(=CCC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(O3)CO)O)O)CC=C(C)C)C(=O)OCC4CCN5C4CCC5)C
- Molecular Formula
- C36H53NO12
- Molecular Weight
- 691.8150
- Inchikey
- LLZLNFVFAZZRDM-NYGIAEFMSA-N
- Inchi
- InChI=1S/C36H53NO12/c1-19(2)7-9-21-14-24(34(44)45-18-23-11-13-37-12-5-6-25(23)37)15-22(10-8-20(3)4)32(21)48-36-33(30(42)28(40)26(16-38)47-36)49-35-31(43)29(41)27(17-39)46-35/h7-8,14-15,23,25-31,33,35-36,38-43H,5-6,9-13,16-18H2,1-4H3/t23?,25-,26-,27+,28-,29+,30+,31-,33-,35?,36-/m1/s1
- Isomeric Smiles
- CC(=CCC1=CC(=CC(=C1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC3[C@@H]([C@H]([C@@H](O3)CO)O)O)CC=C(C)C)C(=O)OCC4CCN5[C@@H]4CCC5)C
- Cas Id
- Ob Score
- Mol Logp
- 0.9871
- Num H Donors
- 6
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.1270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nervosine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nervosine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
nervosine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(Hexahydro-1H-pyrrolizin-1-yl)methyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(2-O-pentofuranosylhexopyranosyl)oxy]benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(Hexahydro-1H-pyrrolizin-1-yl)methyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(2-O-pentofuranosylhexopyranosyl)oxy]benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
23179-26-2
Role
alias
Source
HERB_v2
Preferred
No
Name
23179-26-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20945848
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20945848
Role
alias
Source
HERB_v2
Preferred
No
Name
[(8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 4-[(2R,3R,4S,5S,6R)-3-[(3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 4-[(2R,3R,4S,5S,6R)-3-[(3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(Hexahydro-1H-pyrrolizin-1-yl)methyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(2-O-pentofuranosylhexopyranosyl)oxy]benzoate23179-26-2DTXSID20945848[(8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 4-[(2R,3R,4S,5S,6R)-3-[(3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036817
Tcmid
15502
Pub Chem
134715008185529
Tcmbank
TCMBANKIN019542
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H53NO12/c1-19(2)7-9-21-14-24(34(44)45-18-23-11-13-37-12-5-6-25(23)37)15-22(10-8-20(3)4)32(21)48-36-33(30(42)28(40)26(16-38)47-36)49-35-31(43)29(41)27(17-39)46-35/h7-8,14-15,23,25-31,33,35-36,38-43H,5-6,9-13,16-18H2,1-4H3/t23?,25-,26-,27+,28-,29+,30+,31-,33-,35?,36-/m1/s1
Mol Wt
691.8149999999998
Smiles
CC(=CCC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(O3)CO)O)O)CC=C(C)C)C(=O)OCC4CCN5C4CCC5)C
Mol Log P
0.9871000000000005
In Ch Ikey
LLZLNFVFAZZRDM-NYGIAEFMSA-N
Num Hdonors
6
Drug Likeness
0.127
Num Hacceptors
13
Isomeric Smiles
CC(=CCC1=CC(=CC(=C1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC3[C@@H]([C@H]([C@@H](O3)CO)O)O)CC=C(C)C)C(=O)OCC4CCN5[C@@H]4CCC5)C
Canonical Smiles
CC(=CCC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(O3)CO)O)O)CC=C(C)C)C(=O)OCC4CCN5C4CCC5)C
Herb Alias Names
23179-26-2[(8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 4-[(2R,3R,4S,5S,6R)-3-[(3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoateDTXSID20945848(Hexahydro-1H-pyrrolizin-1-yl)methyl 3,5-bis(3-methylbut-2-en-1-yl)-4-[(2-O-pentofuranosylhexopyranosyl)oxy]benzoate
Molecular Weight
691.8 g/mol
Molecular Formula
C36H53NO12
Molecular Formula
C36H53NO12
Num Rotatable Bonds
13