基本情報
- CAS
115038-46-5- 標準SMILES
CC(=O)O.Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O- InChIKey
NIOHNDKHQHVLKA-UHFFFAOYSA-N- 分子式
- C32H34O10
- 平均分子量
- 578.6 g/mol
- 単同位体質量
- 578.21519728
概要
Gossypol Acetic Acid is the naturally occurring acetic acid form of gossypol, and an orally available polyphenolic aldehyde derived mostly from cottonseed with potential antineoplastic activity. The biologic activities of gossypol acetic acid are similar to those of gossypol and include suppression of DNA replication, inhibition of tumor cell proliferation, and male contraceptive effects. (NCI04)
名称と識別子
- 優先名称
- Gossypol Acetic Acid
- IUPAC
- acetic acid;7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
- 英語名
- Gossypol acetic acid
- 分子式
- C32H34O10
- 分子量
- 578.61
名称と別名
Gossypol acetic acid12542-36-8NSC-19048S7RL72610RDTXSID901059687RefChem:782656623-939-3gossypol-Acetic acidGossypol acetate866541-93-7Acetate gossypol1189561-66-7
名称をさらに表示
GOSSYPOL, ACETATE (SALT)7-(8-formyl-1,6,7-trihydroxy-5-isopropyl-3-methyl-2-naphthyl)-2,3,8-trihydroxy-4-isopropyl-6-methyl-naphthalene-1-carbaldehyde7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-(1,6,7-trihydroxy-8-methanoyl-3-methyl-5-propan-2-yl-naphthalen-2-yl)naphthalene-1-carbaldehyde
(S)-Gossypol (acetic acid)Gossypol (acetic acid)5453-04-3(R)-(-)-Gossypol acetic acidAT101Gossypol xAcetateGossypol acetate, (R)-Gossypol acetic acid, R-
データベース識別子
- CAS
115038-46-5、12542-36-8、5453-04-3、866541-93-7
物性
構造計算による物性
- 極性表面積
- 193 Ų
- 水素結合供与体数
- 7
- 水素結合受容体数
- 10
- 回転可能結合数
- 5
- 重原子数
- 42
- 形式電荷
- 0
- 複雑度
- 811
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P264, P270, P280, P301+P317, P318, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Hazard Classes and CategoriesAcute Tox. 4 (97.6%)
安全データ
- 注意喚起語
- 警告
- 危険有害性情報
- コード 危険有害性情報 危険有害性クラス 区分 注意喚起語 シンボル P コード H302
化学と産業
薬理情報
MeSH Pharmacological Classification
Agents obtained from higher plants that have demonstrable cytostatic or antineoplastic activity.
Chemical substances or agents with contraceptive activity in females. Use for female contraceptive agents in general or for which there is no specific heading.
Chemical substances that are destructive to spermatozoa used as topically administered vaginal contraceptives.
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