Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4020
- Core Entity Id
- 7655
- Source Entity Count
- 1
- Preferred Name
- 3beta-acetoxy-12beta,16beta,20s-trihydroxydammar-24-ene
- Name En
- Pubchem Id
- 11124152
- Smiles Canonical
- CC(=CCCC(C)(C1C(CC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)O)C)O)O)C
- Molecular Formula
- C32H54O5
- Molecular Weight
- 518.7790
- Inchikey
- MRSADOKNVHEDAN-MMANWAKGSA-N
- Inchi
- InChI=1S/C32H54O5/c1-19(2)11-10-14-32(9,36)27-22(35)18-31(8)26(27)21(34)17-24-29(6)15-13-25(37-20(3)33)28(4,5)23(29)12-16-30(24,31)7/h11,21-27,34-36H,10,12-18H2,1-9H3/t21-,22+,23+,24-,25+,26-,27+,29+,30-,31-,32+/m1/s1
- Isomeric Smiles
- CC(=CCC[C@@](C)([C@H]1[C@H](C[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)O)C)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 6.0422
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3050
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-beta-Acetoxy-12-beta,16-beta,20S-trihydroxydammar-24-ene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3beta-acetoxy-12beta,16beta,20s-trihydroxydammar-24-ene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3beta-acetoxy-12beta,16beta,20s-trihydroxydammar-24-ene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
3-beta-Acetoxy-12-beta,16-beta,20S-trihydroxydammar-24-ene
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008129
Tcmid
294
Pub Chem
11124152
Etcm Ingredient
3-beta-Acetoxy-12-beta,16-beta,20S-trihydroxydammar-24-ene
Itcmdb Generated
ITX-INGREDIENT-70A107757E9F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H54O5/c1-19(2)11-10-14-32(9,36)27-22(35)18-31(8)26(27)21(34)17-24-29(6)15-13-25(37-20(3)33)28(4,5)23(29)12-16-30(24,31)7/h11,21-27,34-36H,10,12-18H2,1-9H3/t21-,22+,23+,24-,25+,26-,27+,29+,30-,31-,32+/m1/s1
Mol Wt
518.7790000000003
Mol Log P
6.042200000000009
In Ch Ikey
MRSADOKNVHEDAN-MMANWAKGSA-N
Num Hdonors
3
Drug Likeness
0.305
Num Hacceptors
5
Isomeric Smiles
CC(=CCC[C@@](C)([C@H]1[C@H](C[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)O)C)O)O)C
Canonical Smiles
CC(=CCCC(C)(C1C(CC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)O)C)O)O)C
Molecular Weight
518.400
Molecular Formula
C32H54O5
Molecular Formula
C32H54O5
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.471
Quantitative Estimate Of Drug Likeness（Qed）
0.305