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
- 3943
- Core Entity Id
- 7569
- Source Entity Count
- 1
- Preferred Name
- 3beta,19-dihydroxy-8(9),15-isopimaradien-7-one
- Name En
- Pubchem Id
- 11336135
- Smiles Canonical
- CC1(CCC2=C(C1)C(=O)CC3C2(CCC(C3(C)CO)O)C)C=C
- Molecular Formula
- C20H30O3
- Molecular Weight
- 318.4570
- Inchikey
- QMKTXDWPIMLEBB-CXQPBAHBSA-N
- Inchi
- InChI=1S/C20H30O3/c1-5-18(2)8-6-14-13(11-18)15(22)10-16-19(14,3)9-7-17(23)20(16,4)12-21/h5,16-17,21,23H,1,6-12H2,2-4H3/t16-,17+,18+,19-,20+/m1/s1
- Isomeric Smiles
- C[C@@]1(CCC2=C(C1)C(=O)C[C@@H]3[C@@]2(CC[C@@H]([C@@]3(C)CO)O)C)C=C
- Cas Id
- Ob Score
- Mol Logp
- 3.4078
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7670
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3beta,19-dihydroxy-8(9),15-isopimaradien-7-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3beta,19-dihydroxy-8(9),15-isopimaradien-7-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008050
Npass
NPC239328
Tcmid
5923
Pub Chem
11336135
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O3/c1-5-18(2)8-6-14-13(11-18)15(22)10-16-19(14,3)9-7-17(23)20(16,4)12-21/h5,16-17,21,23H,1,6-12H2,2-4H3/t16-,17+,18+,19-,20+/m1/s1
Mol Wt
318.457
Mol Log P
3.407800000000003
In Ch Ikey
QMKTXDWPIMLEBB-CXQPBAHBSA-N
Num Hdonors
2
Drug Likeness
0.767
Num Hacceptors
3
Isomeric Smiles
C[C@@]1(CCC2=C(C1)C(=O)C[C@@H]3[C@@]2(CC[C@@H]([C@@]3(C)CO)O)C)C=C
Canonical Smiles
CC1(CCC2=C(C1)C(=O)CC3C2(CCC(C3(C)CO)O)C)C=C
Molecular Formula
C20H30O3
Num Rotatable Bonds
2