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
- 12943
- Core Entity Id
- 17555
- Source Entity Count
- 1
- Preferred Name
- Bourjotinolone b
- Name En
- Pubchem Id
- 101280173
- Smiles Canonical
- CC(CC(C(C(=C)C)O)O)C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C
- Molecular Formula
- C30H48O3
- Molecular Weight
- 456.7110
- Inchikey
- QBWKYTISLGOVJD-FMHGHMNPSA-N
- Inchi
- InChI=1S/C30H48O3/c1-18(2)26(33)23(31)17-19(3)20-11-15-30(8)22-9-10-24-27(4,5)25(32)13-14-28(24,6)21(22)12-16-29(20,30)7/h9,19-21,23-24,26,31,33H,1,10-17H2,2-8H3/t19-,20-,21-,23?,24-,26?,28+,29-,30+/m0/s1
- Isomeric Smiles
- C[C@@H](CC(C(C(=C)C)O)O)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.4848
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bourjotinolone b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bourjotinolone b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
bourjotinolone B
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018773
Npass
NPC257515
Tcmid
34517
Pub Chem
101280173
Tcmbank
TCMBANKIN019173
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O3/c1-18(2)26(33)23(31)17-19(3)20-11-15-30(8)22-9-10-24-27(4,5)25(32)13-14-28(24,6)21(22)12-16-29(20,30)7/h9,19-21,23-24,26,31,33H,1,10-17H2,2-8H3/t19-,20-,21-,23?,24-,26?,28+,29-,30+/m0/s1
Mol Wt
456.7110000000003
Smiles
CC(CC(C(C(=C)C)O)O)C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C
Mol Log P
6.484800000000008
In Ch Ikey
QBWKYTISLGOVJD-FMHGHMNPSA-N
Num Hdonors
2
Drug Likeness
0.465
Num Hacceptors
3
Isomeric Smiles
C[C@@H](CC(C(C(=C)C)O)O)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
Canonical Smiles
CC(CC(C(C(=C)C)O)O)C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C
Molecular Weight
456.7 g/mol
Molecular Formula
C30H48O3
Molecular Formula
C30H48O3
Num Rotatable Bonds
5