ITCMDBv1
IngredientID 5

20(s)-dammar-23-ene-25-hydroperoxyl-3beta,6alpha,12beta,20-tetrol

C30H52O6

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5
Core Entity Id
41
Source Entity Count
1
Preferred Name
20(s)-dammar-23-ene-25-hydroperoxyl-3beta,6alpha,12beta,20-tetrol
Name En
Pubchem Id
87963848
Smiles Canonical
CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C(C)(CC=CC(C)(C)OO)O)C)O)C)O)C)O)C
Molecular Formula
C30H52O6
Molecular Weight
508.7400
Inchikey
PEENKKFVUCWOON-QCTPYYBUSA-N
Inchi
InChI=1S/C30H52O6/c1-25(2,36-35)12-9-13-30(8,34)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h9,12,18-24,31-35H,10-11,13-17H2,1-8H3/t18-,19+,20-,21+,22-,23-,24?,27+,28-,29+,30-/m0/s1
Isomeric Smiles
C[C@]12CC[C@@H](C(C1[C@H](C[C@@]3([C@@H]2C[C@H]([C@H]4[C@@]3(CC[C@@H]4[C@](C)(CC=CC(C)(C)OO)O)C)O)C)O)(C)C)O
Cas Id
Ob Score
Mol Logp
4.9395
Num H Donors
5
Num H Acceptors
6
Num Rotatable Bonds
5
Drug Likeness
0.2040
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
20(S)-Dammar-23-ene-25-hydroperoxyl-3-beta,6-alpha,12-beta,20-tetrol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
20(s)-dammar-23-ene-25-hydroperoxyl-3beta,6alpha,12beta,20-tetrol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
20(s)-dammar-23-ene-25-hydroperoxyl-3beta,6alpha,12beta,20-tetrol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
SCHEMBL6248374
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6248374
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

20(S)-Dammar-23-ene-25-hydroperoxyl-3-beta,6-alpha,12-beta,20-tetrolSCHEMBL6248374

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN003495
Tcmid
4618
Pub Chem
87963848
Etcm Ingredient
20(S)-Dammar-23-ene-25-hydroperoxyl-3-beta,6-alpha,12-beta,20-tetrol
Itcmdb Generated
ITX-INGREDIENT-468C3B4B6974

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C30H52O6/c1-25(2,36-35)12-9-13-30(8,34)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h9,12,18-24,31-35H,10-11,13-17H2,1-8H3/t18-,19+,20-,21+,22-,23-,24?,27+,28-,29+,30-/m0/s1
Mol Wt
508.7400000000002
Mol Log P
4.939500000000008
In Ch Ikey
PEENKKFVUCWOON-QCTPYYBUSA-N
Num Hdonors
5
Drug Likeness
0.204
Num Hacceptors
6
Isomeric Smiles
C[C@]12CC[C@@H](C(C1[C@H](C[C@@]3([C@@H]2C[C@H]([C@H]4[C@@]3(CC[C@@H]4[C@](C)(CC=CC(C)(C)OO)O)C)O)C)O)(C)C)O
Canonical Smiles
CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C(C)(CC=CC(C)(C)OO)O)C)O)C)O)C)O)C
Herb Alias Names
SCHEMBL6248374
Molecular Weight
508.380
Molecular Formula
C30H52O6
Molecular Formula
C30H52O6
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.959
Quantitative Estimate Of Drug Likeness（Qed）
0.204