Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8763
- Core Entity Id
- 12908
- Source Entity Count
- 1
- Preferred Name
- 8alpha-hydroxyspiganthine
- Name En
- Pubchem Id
- 100991757
- Smiles Canonical
- CC1C(CC2(C3(CC4(C5(C(C3C(C5(C(C)C)O)OC(=O)C6=CC=CN6)(C2(C1O)O4)O)C)O)CO)O)O
- Molecular Formula
- C25H35NO10
- Molecular Weight
- 509.5520
- Inchikey
- HXYROMKSVNMCJU-VEXIYYNMSA-N
- Inchi
- InChI=1S/C25H35NO10/c1-11(2)23(33)17(35-18(30)13-6-5-7-26-13)15-20(10-27)9-22(32)19(23,4)24(15,34)25(36-22)16(29)12(3)14(28)8-21(20,25)31/h5-7,11-12,14-17,26-29,31-34H,8-10H2,1-4H3/t12-,14+,15-,16+,17-,19-,20-,21-,22-,23+,24-,25+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H](C[C@@]2([C@@]3(C[C@]4([C@@]5([C@@]([C@H]3[C@@H]([C@@]5(C(C)C)O)OC(=O)C6=CC=CN6)([C@]2([C@@H]1O)O4)O)C)O)CO)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.3593
- Num H Donors
- 8
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2250
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8alpha-hydroxyspiganthine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8alpha-hydroxyspiganthine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013634
Tcmid
10714
Pub Chem
100991757
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H35NO10/c1-11(2)23(33)17(35-18(30)13-6-5-7-26-13)15-20(10-27)9-22(32)19(23,4)24(15,34)25(36-22)16(29)12(3)14(28)8-21(20,25)31/h5-7,11-12,14-17,26-29,31-34H,8-10H2,1-4H3/t12-,14+,15-,16+,17-,19-,20-,21-,22-,23+,24-,25+/m0/s1
Mol Wt
509.5520000000002
Mol Log P
-1.359299999999998
In Ch Ikey
HXYROMKSVNMCJU-VEXIYYNMSA-N
Num Hdonors
8
Drug Likeness
0.225
Num Hacceptors
10
Isomeric Smiles
C[C@H]1[C@@H](C[C@@]2([C@@]3(C[C@]4([C@@]5([C@@]([C@H]3[C@@H]([C@@]5(C(C)C)O)OC(=O)C6=CC=CN6)([C@]2([C@@H]1O)O4)O)C)O)CO)O)O
Canonical Smiles
CC1C(CC2(C3(CC4(C5(C(C3C(C5(C(C)C)O)OC(=O)C6=CC=CN6)(C2(C1O)O4)O)C)O)CO)O)O
Molecular Formula
C25H35NO10
Num Rotatable Bonds
4