Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 40173
- Core Entity Id
- 80899
- Source Entity Count
- 1
- Preferred Name
- (20s)-3beta,12beta,16beta,25-pentahydroxydammar-23-ene
- Name En
- Pubchem Id
- 11113751
- Smiles Canonical
- CC1(C2CCC3(C(C2(CCC1O)C)CC(C4C3(CC(C4C(C)(CC=CC(C)(C)O)O)O)C)O)C)C
- Molecular Formula
- C30H52O5
- Molecular Weight
- 492.7410
- Inchikey
- XDCOXHMIJKGFNL-HWEDBSGESA-N
- Inchi
- InChI=1S/C30H52O5/c1-25(2,34)12-9-13-30(8,35)24-19(32)17-29(7)23(24)18(31)16-21-27(5)14-11-22(33)26(3,4)20(27)10-15-28(21,29)6/h9,12,18-24,31-35H,10-11,13-17H2,1-8H3/b12-9+/t18-,19+,20+,21-,22+,23-,24+,27+,28-,29-,30+/m1/s1
- Isomeric Smiles
- C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(C[C@@H]([C@@H]4[C@](C)(C/C=C/C(C)(C)O)O)O)C)O)C)(C)C)O
- Cas Id
- Ob Score
- 37.9420
- Mol Logp
- 4.4422
- Num H Donors
- 5
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(20s)-3beta,12beta,16beta,25-pentahydroxydammar-23-ene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(20s)-3beta,12beta,16beta,25-pentahydroxydammar-23-ene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003487
Tcmid
16831
Tcmsp
MOL001146
Sym Map
SMIT03614
Pub Chem
11113751
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H52O5/c1-25(2,34)12-9-13-30(8,35)24-19(32)17-29(7)23(24)18(31)16-21-27(5)14-11-22(33)26(3,4)20(27)10-15-28(21,29)6/h9,12,18-24,31-35H,10-11,13-17H2,1-8H3/b12-9+/t18-,19+,20+,21-,22+,23-,24+,27+,28-,29-,30+/m1/s1
Mol Wt
492.7410000000003
Mol Log P
4.442200000000007
In Ch Ikey
XDCOXHMIJKGFNL-HWEDBSGESA-N
Ob Score
37.942
Num Hdonors
5
Drug Likeness
0.374
Num Hacceptors
5
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(C[C@@H]([C@@H]4[C@](C)(C/C=C/C(C)(C)O)O)O)C)O)C)(C)C)O
Canonical Smiles
CC1(C2CCC3(C(C2(CCC1O)C)CC(C4C3(CC(C4C(C)(CC=CC(C)(C)O)O)O)C)O)C)C
Molecular Formula
C30H52O5
Num Rotatable Bonds
4