기본 정보
- 표준 SMILES
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1- InChIKey
OHCQJHSOBUTRHG-KGGHGJDLSA-N- 분자식
- C22H34O7
- 평균 분자량
- 410.5 g/mol
- 단동위원소 질량
- 410.23045343
개요
Forskolin is a labdane diterpenoid isolated from the Indian Coleus plant. It has a role as an antihypertensive agent, a platelet aggregation inhibitor, an anti-HIV agent, a plant metabolite, a protein kinase A agonist and an adenylate cyclase agonist. It is a tertiary alpha-hydroxy ketone, an organic heterotricyclic compound, a triol, a labdane diterpenoid, a cyclic ketone and an acetate ester.
이름 및 식별자
- 우선 이름
- Forskolin
- IUPAC
- [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate
이름 및 동의어
forskolinColforsin66575-29-9ColeonolcolforsinacolforsineBoforsincolforsinumColeonolkHL 362DTXSID8040484L 75 1362B
이름 더 보기
7beta-Acetoxy-8,13-epoxy-1alpha,6beta,9alpha-trihydroxylabd-14-en-11-oneHL-3621F7A44V6OUL-751362B[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetateNSC-357088NSC-375489(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-benzo[f]chromen-5-yl acetate
데이터베이스 식별자
- CAS
66428-89-5、66575-29-9- PubChem CID
- 47936
- DTXSID
DTXSID8040484- ChEMBL
CHEMBL52606- ChEBI
CHEBI:42471- UNII
- 1F7A44V6OU
- EC Number
- 266-410-9
- Nikkaji
- J22.273I
물성
구조 계산 물성
- XLogP
- 1
- 극성 표면적
- 113 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 29
- 형식 전하
- 0
- 복잡도
- 747
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C20 isoprenoids (diterpenes) [PR0104]
LogP3.12
Dietary Ingredients
Coleus forskohlii (forskolin)
Forskolin (coleus forskohlii)
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section
194.3 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID8040484]
191.9 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
193.09 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 1% (1 of 99) of reports.
Warning
H312 (97%): Harmful in contact with skin [Warning Acute toxicity, dermal]
P280, P302+P352, P317, P321, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 99 reports by companies from 4 notifications to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (97%)
독성 정보
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Substances that augment, stimulate, activate, potentiate, or modulate the immune response at either the cellular or humoral level. The classical agents (Freund's adjuvant, BCG, Corynebacterium parvum, et al.) contain bacterial antigens. Some are endogenous (e.g., histamine, interferon, transfer factor, tuftsin, interleukin-1). Their mode of action is either non-specific, resulting in increased immune responsiveness to a wide variety of antigens, or antigen-specific, i.e., affecting a restricted type of immune response to a narrow group of antigens. The therapeutic efficacy of many biological response modifiers is related to their antigen-specific immunoadjuvanticity.
Agents that cause an increase in the expansion of a bronchus or bronchial tubes.
Agents that have a strengthening effect on the heart or that can increase cardiac output. They may be CARDIAC GLYCOSIDES; SYMPATHOMIMETICS; or other drugs. They are used after MYOCARDIAL INFARCT; CARDIAC SURGICAL PROCEDURES; in SHOCK; or in congestive heart failure (HEART FAILURE).
Drugs used to cause dilation of the blood vessels.
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