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
- 28940
- Core Entity Id
- 35353
- Source Entity Count
- 1
- Preferred Name
- Paipunine
- Name En
- Pubchem Id
- 102258287
- Smiles Canonical
- CCN1CC2(CCCC34C2CC(C31)C56C4C(C(CC5)C(=C6)COCCN7CC89C(CCC12C8CC(CC1)C(=C)C2O)C1(C7OC9CC1)C)O)C
- Molecular Formula
- C44H64N2O4
- Molecular Weight
- 685.0060
- Inchikey
- ALBFOIQKTORSNQ-DEULQUBQSA-N
- Inchi
- InChI=1S/C44H64N2O4/c1-5-45-23-39(3)11-6-12-43-31(39)20-29(36(43)45)42-15-8-28(34(47)35(42)43)27(21-42)22-49-18-17-46-24-44-30(40(4)13-10-33(44)50-38(40)46)9-16-41-14-7-26(19-32(41)44)25(2)37(41)48/h21,26,28-38,47-48H,2,5-20,22-24H2,1,3-4H3/t26-,28+,29-,30+,31+,32+,33-,34+,35+,36?,37-,38?,39-,40+,41-,42?,43-,44+/m0/s1
- Isomeric Smiles
- CCN1C[C@@]2(CCC[C@@]34[C@@H]2C[C@@H](C31)C56[C@H]4[C@@H]([C@H](CC5)C(=C6)COCCN7C[C@@]89[C@H](CC[C@]12[C@H]8C[C@H](CC1)C(=C)[C@@H]2O)[C@@]1(C7O[C@H]9CC1)C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 6.4173
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Paipunine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Paipunine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Paipunine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Paipunine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
paipunine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038633
Npass
NPC268667
Tcmid
23598
Sym Map
SMIT01820
Tcm Id
2072
Pub Chem
102258287
Tcmbank
TCMBANKIN026741
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C44H64N2O4/c1-5-45-23-39(3)11-6-12-43-31(39)20-29(36(43)45)42-15-8-28(34(47)35(42)43)27(21-42)22-49-18-17-46-24-44-30(40(4)13-10-33(44)50-38(40)46)9-16-41-14-7-26(19-32(41)44)25(2)37(41)48/h21,26,28-38,47-48H,2,5-20,22-24H2,1,3-4H3/t26-,28+,29-,30+,31+,32+,33-,34+,35+,36?,37-,38?,39-,40+,41-,42?,43-,44+/m0/s1
Mol Wt
685.0060000000004
Smiles
CCN1CC2(CCCC34C2CC(C31)C56C4C(C(CC5)C(=C6)COCCN7CC89C(CCC12C8CC(CC1)C(=C)C2O)C1(C7OC9CC1)C)O)C
Mol Log P
6.417300000000009
Version
v1,v2
In Ch Ikey
ALBFOIQKTORSNQ-DEULQUBQSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.249
Num Hacceptors
6
Isomeric Smiles
CCN1C[C@@]2(CCC[C@@]34[C@@H]2C[C@@H](C31)C56[C@H]4[C@@H]([C@H](CC5)C(=C6)COCCN7C[C@@]89[C@H](CC[C@]12[C@H]8C[C@H](CC1)C(=C)[C@@H]2O)[C@@]1(C7O[C@H]9CC1)C)O)C
Canonical Smiles
CCN1CC2(CCCC34C2CC(C31)C56C4C(C(CC5)C(=C6)COCCN7CC89C(CCC12C8CC(CC1)C(=C)C2O)C1(C7OC9CC1)C)O)C
Molecular Formula
C44H64N2O4
Num Rotatable Bonds
6