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
- 38755
- Core Entity Id
- 67609
- Source Entity Count
- 1
- Preferred Name
- 15-methoxyisodauc-3-ene-1beta,5alpha-diol
- Name En
- Pubchem Id
- 10934471
- Smiles Canonical
- CC(C)C1CCC2(C1C(C(=CCC2O)COC)O)C
- Molecular Formula
- C16H28O3
- Molecular Weight
- 268.3970
- Inchikey
- ANVPCBOTQZGVJG-DGADGQDISA-N
- Inchi
- InChI=1S/C16H28O3/c1-10(2)12-7-8-16(3)13(17)6-5-11(9-19-4)15(18)14(12)16/h5,10,12-15,17-18H,6-9H2,1-4H3/t12-,13+,14-,15+,16-/m1/s1
- Isomeric Smiles
- CC(C)[C@H]1CC[C@]2([C@H]1[C@H](C(=CC[C@@H]2O)COC)O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.3732
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
15-methoxyisodauc-3-ene-1beta,5alpha-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
15-methoxyisodauc-3-ene-1beta,5alpha-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001698
Tcmid
13967
Pub Chem
10934471
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H28O3/c1-10(2)12-7-8-16(3)13(17)6-5-11(9-19-4)15(18)14(12)16/h5,10,12-15,17-18H,6-9H2,1-4H3/t12-,13+,14-,15+,16-/m1/s1
Mol Wt
268.397
Mol Log P
2.373200000000001
In Ch Ikey
ANVPCBOTQZGVJG-DGADGQDISA-N
Num Hdonors
2
Drug Likeness
0.773
Num Hacceptors
3
Isomeric Smiles
CC(C)[C@H]1CC[C@]2([C@H]1[C@H](C(=CC[C@@H]2O)COC)O)C
Canonical Smiles
CC(C)C1CCC2(C1C(C(=CCC2O)COC)O)C
Molecular Formula
C16H28O3
Num Rotatable Bonds
3