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
- 10378
- Core Entity Id
- 14697
- Source Entity Count
- 1
- Preferred Name
- Alpha-kudinlactone
- Name En
- Pubchem Id
- 15786200
- Smiles Canonical
- CC1(C2CCC3(C(C2(CCC1O)C)C=CC4=C5C(C6(CCC5(CCC43C)C(=O)O6)C)(C)O)C)C
- Molecular Formula
- C30H44O4
- Molecular Weight
- 468.6780
- Inchikey
- XSPNWBBGKPFXRL-VXHJDCNLSA-N
- Inchi
- InChI=1S/C30H44O4/c1-24(2)19-10-13-27(5)20(25(19,3)12-11-21(24)31)9-8-18-22-29(7,33)28(6)15-17-30(22,23(32)34-28)16-14-26(18,27)4/h8-9,19-21,31,33H,10-17H2,1-7H3/t19-,20+,21-,25-,26+,27+,28-,29-,30+/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5[C@]([C@@]6(CC[C@@]5(CC[C@]43C)C(=O)O6)C)(C)O)C)(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 5.7193
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-kudinlactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-kudinlactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015575
Npass
NPC161184
Tcmid
12293
Pub Chem
15786200
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H44O4/c1-24(2)19-10-13-27(5)20(25(19,3)12-11-21(24)31)9-8-18-22-29(7,33)28(6)15-17-30(22,23(32)34-28)16-14-26(18,27)4/h8-9,19-21,31,33H,10-17H2,1-7H3/t19-,20+,21-,25-,26+,27+,28-,29-,30+/m0/s1
Mol Wt
468.6780000000003
Mol Log P
5.719300000000008
In Ch Ikey
XSPNWBBGKPFXRL-VXHJDCNLSA-N
Num Hdonors
2
Drug Likeness
0.446
Num Hacceptors
4
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5[C@]([C@@]6(CC[C@@]5(CC[C@]43C)C(=O)O6)C)(C)O)C)(C)C)O
Canonical Smiles
CC1(C2CCC3(C(C2(CCC1O)C)C=CC4=C5C(C6(CCC5(CCC43C)C(=O)O6)C)(C)O)C)C
Molecular Formula
C30H44O4
Num Rotatable Bonds
0