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
- 33570
- Core Entity Id
- 40507
- Source Entity Count
- 1
- Preferred Name
- Solaplumbine
- Name En
- Pubchem Id
- 23304648
- Smiles Canonical
- CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(OC(C(C7O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)C)NC1
- Molecular Formula
- C39H63NO11
- Molecular Weight
- 721.9290
- Inchikey
- HDLBJRZDKPHKPP-BSMFUHLPSA-N
- Inchi
- InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-34-20(3)47-35(33(46)31(34)44)50-36-32(45)30(43)29(42)27(17-41)49-36/h6,18-20,22-36,40-46H,7-17H2,1-5H3/t18-,19+,20-,22+,23-,24+,25+,26+,27-,28+,29-,30+,31+,32-,33-,34-,35+,36-,37+,38+,39-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@@H]7[C@H](O[C@H]([C@@H]([C@@H]7O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)C)NC1
- Cas Id
- Ob Score
- Mol Logp
- 1.9629
- Num H Donors
- 7
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Solaplumbine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Solaplumbine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
solaplumbine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044314
Npass
NPC95394
Tcmid
20048
Tcm Id
23922912
Pub Chem
23304648
Tcmbank
TCMBANKIN016063
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-34-20(3)47-35(33(46)31(34)44)50-36-32(45)30(43)29(42)27(17-41)49-36/h6,18-20,22-36,40-46H,7-17H2,1-5H3/t18-,19+,20-,22+,23-,24+,25+,26+,27-,28+,29-,30+,31+,32-,33-,34-,35+,36-,37+,38+,39-/m1/s1
Mol Wt
721.9290000000002
Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(OC(C(C7O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)C)NC1
Mol Log P
1.962900000000001
In Ch Ikey
HDLBJRZDKPHKPP-BSMFUHLPSA-N
Num Hdonors
7
Drug Likeness
0.206
Num Hacceptors
12
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@@H]7[C@H](O[C@H]([C@@H]([C@@H]7O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)C)NC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(OC(C(C7O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)C)NC1
Molecular Weight
0
Molecular Formula
C39H63NO11
Molecular Formula
C39H63NO11
Num Rotatable Bonds
5