IngredientID 8249
7beta,23ξ-dihydroxy-3,11,15-trioxolanosta-8,20e(22)-dien-26-oic acid
C30H42O7
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: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8249
- Core Entity Id
- 12341
- Source Entity Count
- 1
- Preferred Name
- 7beta,23ξ-dihydroxy-3,11,15-trioxolanosta-8,20e(22)-dien-26-oic acid
- Name En
- Pubchem Id
- 11191532
- Smiles Canonical
- CC(CC(C=C(C)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)O
- Molecular Formula
- C30H42O7
- Molecular Weight
- 514.6590
- Inchikey
- GYRZOSZQWPIJBT-XZIWTQQDSA-N
- Inchi
- InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16-19,21,31-32H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10+/t16?,17?,18-,19+,21+,28+,29-,30+/m1/s1
- Isomeric Smiles
- CC(CC(/C=C(\C)/[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.0516
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-beta,23ξ-Dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7beta,23ξ-dihydroxy-3,11,15-trioxolanosta-8,-20e(22)-dien-26-oicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7beta,23ξ-dihydroxy-3,11,15-trioxolanosta-8,-20e(22)-dien-26-oicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
7-beta,23ξ-Dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-oic acid7beta,23ξ-dihydroxy-3,11,15-trioxolanosta-8,-20e(22)-dien-26-oicacid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013082HBIN013083
Tcmid
425996167
Pub Chem
11191532
Etcm Ingredient
7-beta,23ξ-Dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-oic acid
Itcmdb Generated
ITX-INGREDIENT-87F82C0D94FC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16-19,21,31-32H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10+/t16?,17?,18-,19+,21+,28+,29-,30+/m1/s1
Mol Wt
514.6590000000003
Mol Log P
4.051600000000003
In Ch Ikey
GYRZOSZQWPIJBT-XZIWTQQDSA-N
Num Hdonors
3
Drug Likeness
0.472
Num Hacceptors
6
Isomeric Smiles
CC(CC(/C=C(\C)/[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)O
Canonical Smiles
CC(CC(C=C(C)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)O
Molecular Weight
514.290
Molecular Formula
C30H42O7
Molecular Formula
C30H42O7
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.941
Quantitative Estimate Of Drug Likeness（Qed）
0.527