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
- 3897
- Core Entity Id
- 7519
- Source Entity Count
- 1
- Preferred Name
- 3beta,11alpha-dihydroxy-olean-12-ene
- Name En
- Pubchem Id
- 21669100
- Smiles Canonical
- CC1CCC2(CCC3(C(=CC(C4C3(CCC5C4(CCC(C5(C)C)O)C)C)O)C2C1C)C)C
- Molecular Formula
- C30H50O2
- Molecular Weight
- 442.7280
- Inchikey
- YBKVUOUSCZYKRB-XLQPPCLESA-N
- Inchi
- InChI=1S/C30H50O2/c1-18-9-12-27(5)15-16-29(7)20(24(27)19(18)2)17-21(31)25-28(6)13-11-23(32)26(3,4)22(28)10-14-30(25,29)8/h17-19,21-25,31-32H,9-16H2,1-8H3/t18-,19+,21-,22+,23-,24+,25-,27-,28+,29-,30-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2(CC[C@@]3(C(=C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)O)[C@@H]2[C@H]1C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.9956
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3beta,11alpha-dihydroxy-olean-12-ene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3beta,11alpha-dihydroxy-olean-12-ene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008000
Tcmid
6056
Pub Chem
21669100
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H50O2/c1-18-9-12-27(5)15-16-29(7)20(24(27)19(18)2)17-21(31)25-28(6)13-11-23(32)26(3,4)22(28)10-14-30(25,29)8/h17-19,21-25,31-32H,9-16H2,1-8H3/t18-,19+,21-,22+,23-,24+,25-,27-,28+,29-,30-/m1/s1
Mol Wt
442.7280000000002
Mol Log P
6.995600000000009
In Ch Ikey
YBKVUOUSCZYKRB-XLQPPCLESA-N
Num Hdonors
2
Drug Likeness
0.397
Num Hacceptors
2
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)O)[C@@H]2[C@H]1C)C)C
Canonical Smiles
CC1CCC2(CCC3(C(=CC(C4C3(CCC5C4(CCC(C5(C)C)O)C)C)O)C2C1C)C)C
Molecular Formula
C30H50O2
Num Rotatable Bonds
0