IngredientID 40155
(20s)12beta,16beta-trihydroxydammar-24-ene-3beta-o-beta-glucopyranoside
C36H62O9
Relationship Network
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Herb: 2Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 40155
- Core Entity Id
- 80719
- Source Entity Count
- 1
- Preferred Name
- (20s)12beta,16beta-trihydroxydammar-24-ene-3beta-o-beta-glucopyranoside
- Name En
- Pubchem Id
- 11814267
- Smiles Canonical
- CC(=CCCC(C)(C1C(CC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)O)O)C
- Molecular Formula
- C36H62O9
- Molecular Weight
- 638.8830
- Inchikey
- ZRGHNDNHXKDPQF-FVKZMCELSA-N
- Inchi
- InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)27-21(39)17-35(7)26(27)20(38)16-24-33(5)14-12-25(32(3,4)23(33)11-15-34(24,35)6)45-31-30(42)29(41)28(40)22(18-37)44-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25+,26-,27+,28-,29+,30-,31+,33+,34-,35-,36+/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)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O)O)C
- Cas Id
- Ob Score
- 4.3420
- Mol Logp
- 3.2956
- Num H Donors
- 7
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1640
- Polar Surface Area
- 160.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(20s)-12beta,16beta-trihydroxydammar-24-ene-3beta-o-beta-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(20s)12beta,16beta-trihydroxydammar-24-ene-3beta-o-beta-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(20s)-12beta,16beta-trihydroxydammar-24-ene-3beta-o-beta-glucopyranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003468HBIN003469
Tcmid
21683
Tcmsp
MOL001142
Sym Map
SMIT03611
Pub Chem
11814267
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)27-21(39)17-35(7)26(27)20(38)16-24-33(5)14-12-25(32(3,4)23(33)11-15-34(24,35)6)45-31-30(42)29(41)28(40)22(18-37)44-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25+,26-,27+,28-,29+,30-,31+,33+,34-,35-,36+/m1/s1
Mol Wt
638.8830000000004
Mol Log P
3.295600000000004
In Ch Ikey
ZRGHNDNHXKDPQF-FVKZMCELSA-N
Ob Score
4.342
Num Hdonors
7
Drug Likeness
0.164
Num Hacceptors
9
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)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O)O)C
Canonical Smiles
CC(=CCCC(C)(C1C(CC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)O)O)C
Molecular Formula
C36H62O9
Num Rotatable Bonds
7